CID 158905364

C69H88B87Br2N12O10S2- — CID 158905364

IUPAC—
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCN4C)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CN1CCN(C(=O)OC2CCCCC2)c2cc(Br)cnc21.O=C(OC1CCCCC1)N1CCNc2ccc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B][BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H27N5O3S.C15H19BN2O3S.C15H20BrN3O2.C15H19BrN2O2.B43H3.B43/c1-15(30)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)28(2)10-11-29(20)24(31)32-18-6-4-3-5-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-18-7-8-19(13-9-11(16)10-17-14(13)18)15(20)21-12-5-3-2-4-6-12;16-11-6-7-13-14(10-11)18(9-8-17-13)15(19)20-12-4-2-1-3-5-12;2*1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,26,27,30);6-8H,1-5H3,(H,17,18,19);9-10,12H,2-8H2,1H3;6-7,10,12,17H,1-5,8-9H2;1H3;/q;;;;-1;
InChIKeyRUJVJYATPMIXIO-UHFFFAOYSA-N
MW2410.12 g/mol
LogP-18.24
Rot. Bonds47

About CID 158905364

CID 158905364 (PubChem CID 158905364) has the molecular formula C69H88B87Br2N12O10S2- and a molecular weight of 2410.12 g/mol.

Molecular Properties

Compound NameCID 158905364
PubChem CID158905364
Molecular FormulaC69H88B87Br2N12O10S2-
Molecular Weight2410.12 g/mol
Exact Mass2424.27
IUPAC Name—
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCN4C)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CN1CCN(C(=O)OC2CCCCC2)c2cc(Br)cnc21.O=C(OC1CCCCC1)N1CCNc2ccc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B][BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H27N5O3S.C15H19BN2O3S.C15H20BrN3O2.C15H19BrN2O2.B43H3.B43/c1-15(30)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)28(2)10-11-29(20)24(31)32-18-6-4-3-5-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-18-7-8-19(13-9-11(16)10-17-14(13)18)15(20)21-12-5-3-2-4-6-12;16-11-6-7-13-14(10-11)18(9-8-17-13)15(19)20-12-4-2-1-3-5-12;2*1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,26,27,30);6-8H,1-5H3,(H,17,18,19);9-10,12H,2-8H2,1H3;6-7,10,12,17H,1-5,8-9H2;1H3;/q;;;;-1;
InChIKeyRUJVJYATPMIXIO-UHFFFAOYSA-N
XLogP-18.24
TPSA235.35 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds47
Heavy Atoms182
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002410.12
LogP ≤ 5-18.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 158371155
CID 158371155
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
N-[6-(6-amino-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;5-bromo-3-methoxypyridin-2-amine;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 160547796
cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354026
5-bromo-2-chloro-3-nitropyridine;5-bromo-N-methyl-3-nitropyridin-2-amine;5-bromo-2-N-methyl-3-N-propan-2-ylpyridine-2,3-diamine;5-bromo-2-N-methylpyridine-2,3-diamine;6-bromo-2,2,3-trimethyl-1H-imidazo[4,5-b]pyridine;N-[6-[6-(methylamino)-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(2,2,3-trimethyl-1H-imidazo[4,5-b]pyridin-6-yl)-1,3-benzothiazol-2-yl]acetamide
CID 158599706
(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142508034
N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;5-bromo-2-chloropyridin-3-amine;4-chlorobenzenesulfonyl chloride;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide;pyridine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 160668097
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate
CID 134203913
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 134203953
cyclohexyl N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]carbamate
CID 134203882

Frequently Asked Questions

What is the IUPAC name of CID 158905364?
The IUPAC name of CID 158905364 (CID 158905364) is not available.
What is the SMILES notation for CID 158905364?
The canonical SMILES for CID 158905364 is CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCN4C)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CN1CCN(C(=O)OC2CCCCC2)c2cc(Br)cnc21.O=C(OC1CCCCC1)N1CCNc2ccc(Br)cc21.[B]B([B])B(B([B])[B])B(B([B])[B][BH3-])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158905364?
The InChIKey is RUJVJYATPMIXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S.C15H19BN2O3S.C15H20BrN3O2.C15H19BrN2O2.B43H3.B43/c1-15(30)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)28(2)10-11-29(20)24(31)32-18-6-4-3-5-7-18;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-18-7-8-19(13-9-11(16)10-17-14(13)18)15(20)21-12-5-3-2-4-6-12;16-11-6-7-13-14(10-11)18(9-8-17-13)15(19)20-12-4-2-1-3-5-12;2*1-23-34(22)40(35(24(2)3)25(4)5)43(41(36(26(6)7)27(8)9)37(28(10)11)29(12)13)42(38(30(14)15)31(16)17)39(32(18)19)33(20)21/h8-9,12-14,18H,3-7,10-11H2,1-2H3,(H,26,27,30);6-8H,1-5H3,(H,17,18,19);9-10,12H,2-8H2,1H3;6-7,10,12,17H,1-5,8-9H2;1H3;/q;;;;-1;.
What are the key properties of CID 158905364?
CID 158905364 has a molecular weight of 2410.12 g/mol, XLogP of -18.24, 47 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158905364 is sourced from PubChem (CID 158905364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).