N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H17ClN4O4S2 — CID 51354600

IUPACN-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1
InChIInChI=1S/C21H17ClN4O4S2/c1-12(27)24-21-25-17-8-3-13(10-19(17)31-21)14-9-18(20(22)23-11-14)26-32(28,29)16-6-4-15(30-2)5-7-16/h3-11,26H,1-2H3,(H,24,25,27)
InChIKeyFJEZIFXPFQZBFH-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.78
Rot. Bonds6

About N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354600) has the molecular formula C21H17ClN4O4S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354600
Molecular FormulaC21H17ClN4O4S2
Molecular Weight488.98 g/mol
Exact Mass488.04
IUPAC NameN-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1
InChIInChI=1S/C21H17ClN4O4S2/c1-12(27)24-21-25-17-8-3-13(10-19(17)31-21)14-9-18(20(22)23-11-14)26-32(28,29)16-6-4-15(30-2)5-7-16/h3-11,26H,1-2H3,(H,24,25,27)
InChIKeyFJEZIFXPFQZBFH-UHFFFAOYSA-N
XLogP4.78
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-(6-(6-Chloro-5-(4-tert-butylphenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355172
N-[6-[6-chloro-5-[(2-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354881
N-[6-[6-chloro-5-[(2-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51355173
N-(6-(2-(4-methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182281
N-(6-(2-(2-Methoxyphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182562
N-(6-(2-Phenoxypyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182565

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354600) is N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1.
What is the InChIKey of N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FJEZIFXPFQZBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S2/c1-12(27)24-21-25-17-8-3-13(10-19(17)31-21)14-9-18(20(22)23-11-14)26-32(28,29)16-6-4-15(30-2)5-7-16/h3-11,26H,1-2H3,(H,24,25,27).
What are the key properties of N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 488.98 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).