tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate

C26H26ClN3O2S2 — CID 143810418

IUPACtert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCSNc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(NC(=O)OC(C)(C)C)sc3c2)cc1
InChIInChI=1S/C26H26ClN3O2S2/c1-26(2,3)32-25(31)29-24-28-23-21(18-6-5-7-19(27)15-18)13-17(14-22(23)34-24)12-16-8-10-20(11-9-16)30-33-4/h5-11,13-15,30H,12H2,1-4H3,(H,28,29,31)
InChIKeyVLOYCSJBCZAROM-UHFFFAOYSA-N
MW512.10 g/mol
LogP8.24
Rot. Bonds6

About tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 143810418) has the molecular formula C26H26ClN3O2S2 and a molecular weight of 512.10 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID143810418
Molecular FormulaC26H26ClN3O2S2
Molecular Weight512.10 g/mol
Exact Mass511.12
IUPAC Nametert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCSNc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(NC(=O)OC(C)(C)C)sc3c2)cc1
InChIInChI=1S/C26H26ClN3O2S2/c1-26(2,3)32-25(31)29-24-28-23-21(18-6-5-7-19(27)15-18)13-17(14-22(23)34-24)12-16-8-10-20(11-9-16)30-33-4/h5-11,13-15,30H,12H2,1-4H3,(H,28,29,31)
InChIKeyVLOYCSJBCZAROM-UHFFFAOYSA-N
XLogP8.24
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 143810418) is tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate is CSNc1ccc(Cc2cc(-c3cccc(Cl)c3)c3nc(NC(=O)OC(C)(C)C)sc3c2)cc1.
What is the InChIKey of tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is VLOYCSJBCZAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2S2/c1-26(2,3)32-25(31)29-24-28-23-21(18-6-5-7-19(27)15-18)13-17(14-22(23)34-24)12-16-8-10-20(11-9-16)30-33-4/h5-11,13-15,30H,12H2,1-4H3,(H,28,29,31).
What are the key properties of tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 512.10 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chlorophenyl)-6-[[4-(methylsulfanylamino)phenyl]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 143810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).