sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate

C93H82Cl4N15NaO7S4 — CID 157208906

IUPACsodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NC(N)=O)cc3)cc2s1.N#C[O-].NC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.[Na+]
InChIInChI=1S/C26H25ClN4O3S.C25H24ClN3O2S.C21H17ClN4OS.C20H16ClN3S.CHNO.Na/c1-26(2,3)34-25(33)31-24-30-22-20(17-5-4-6-18(27)14-17)12-16(13-21(22)35-24)11-15-7-9-19(10-8-15)29-23(28)32;1-25(2,3)31-24(30)29-23-28-22-20(17-5-4-6-18(26)14-17)12-16(13-21(22)32-23)11-15-7-9-19(27)10-8-15;22-15-3-1-2-14(11-15)17-9-13(10-18-19(17)26-21(24)28-18)8-12-4-6-16(7-5-12)25-20(23)27;21-15-3-1-2-14(11-15)17-9-13(8-12-4-6-16(22)7-5-12)10-18-19(17)24-20(23)25-18;2-1-3;/h4-10,12-14H,11H2,1-3H3,(H3,28,29,32)(H,30,31,33);4-10,12-14H,11,27H2,1-3H3,(H,28,29,30);1-7,9-11H,8H2,(H2,24,26)(H3,23,25,27);1-7,9-11H,8,22H2,(H2,23,24);3H;/q;;;;;+1/p-1
InChIKeyARQYFSVFQADSBW-UHFFFAOYSA-M
MW1814.85 g/mol
LogP20.67
Rot. Bonds16

About sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate

sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate (PubChem CID 157208906) has the molecular formula C93H82Cl4N15NaO7S4 and a molecular weight of 1814.85 g/mol. Its IUPAC name is sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate.

Molecular Properties

Compound Namesodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate
PubChem CID157208906
Molecular FormulaC93H82Cl4N15NaO7S4
Molecular Weight1814.85 g/mol
Exact Mass1811.41
IUPAC Namesodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NC(N)=O)cc3)cc2s1.N#C[O-].NC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.[Na+]
InChIInChI=1S/C26H25ClN4O3S.C25H24ClN3O2S.C21H17ClN4OS.C20H16ClN3S.CHNO.Na/c1-26(2,3)34-25(33)31-24-30-22-20(17-5-4-6-18(27)14-17)12-16(13-21(22)35-24)11-15-7-9-19(10-8-15)29-23(28)32;1-25(2,3)31-24(30)29-23-28-22-20(17-5-4-6-18(26)14-17)12-16(13-21(22)32-23)11-15-7-9-19(27)10-8-15;22-15-3-1-2-14(11-15)17-9-13(10-18-19(17)26-21(24)28-18)8-12-4-6-16(7-5-12)25-20(23)27;21-15-3-1-2-14(11-15)17-9-13(8-12-4-6-16(22)7-5-12)10-18-19(17)24-20(23)25-18;2-1-3;/h4-10,12-14H,11H2,1-3H3,(H3,28,29,32)(H,30,31,33);4-10,12-14H,11,27H2,1-3H3,(H,28,29,30);1-7,9-11H,8H2,(H2,24,26)(H3,23,25,27);1-7,9-11H,8,22H2,(H2,23,24);3H;/q;;;;;+1/p-1
InChIKeyARQYFSVFQADSBW-UHFFFAOYSA-M
XLogP20.67
TPSA389.39 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.85
LogP ≤ 520.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate?
The IUPAC name of sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate (CID 157208906) is sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate.
What is the SMILES notation for sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate?
The canonical SMILES for sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate is CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(N)cc3)cc2s1.CC(C)(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)cc(Cc3ccc(NC(N)=O)cc3)cc2s1.N#C[O-].NC(=O)Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.Nc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(N)sc3c2)cc1.[Na+].
What is the InChIKey of sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate?
The InChIKey is ARQYFSVFQADSBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClN4O3S.C25H24ClN3O2S.C21H17ClN4OS.C20H16ClN3S.CHNO.Na/c1-26(2,3)34-25(33)31-24-30-22-20(17-5-4-6-18(27)14-17)12-16(13-21(22)35-24)11-15-7-9-19(10-8-15)29-23(28)32;1-25(2,3)31-24(30)29-23-28-22-20(17-5-4-6-18(26)14-17)12-16(13-21(22)32-23)11-15-7-9-19(27)10-8-15;22-15-3-1-2-14(11-15)17-9-13(10-18-19(17)26-21(24)28-18)8-12-4-6-16(7-5-12)25-20(23)27;21-15-3-1-2-14(11-15)17-9-13(8-12-4-6-16(22)7-5-12)10-18-19(17)24-20(23)25-18;2-1-3;/h4-10,12-14H,11H2,1-3H3,(H3,28,29,32)(H,30,31,33);4-10,12-14H,11,27H2,1-3H3,(H,28,29,30);1-7,9-11H,8H2,(H2,24,26)(H3,23,25,27);1-7,9-11H,8,22H2,(H2,23,24);3H;/q;;;;;+1/p-1.
What are the key properties of sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate?
sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate has a molecular weight of 1814.85 g/mol, XLogP of 20.67, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]urea;6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-amine;tert-butyl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-[[4-(carbamoylamino)phenyl]methyl]-4-(3-chlorophenyl)-1,3-benzothiazol-2-yl]carbamate;cyanate is sourced from PubChem (CID 157208906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).