2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

C21H19N5O5S3 — CID 6737812

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O5S3/c1-30-19-11-17(24-20(25-19)31-2)26-34(28,29)14-9-7-13(8-10-14)22-18(27)12-32-21-23-15-5-3-4-6-16(15)33-21/h3-11H,12H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyTVFAOAMCIKSKCX-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.64
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (PubChem CID 6737812) has the molecular formula C21H19N5O5S3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
PubChem CID6737812
Molecular FormulaC21H19N5O5S3
Molecular Weight517.61 g/mol
Exact Mass517.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O5S3/c1-30-19-11-17(24-20(25-19)31-2)26-34(28,29)14-9-7-13(8-10-14)22-18(27)12-32-21-23-15-5-3-4-6-16(15)33-21/h3-11H,12H2,1-2H3,(H,22,27)(H,24,25,26)
InChIKeyTVFAOAMCIKSKCX-UHFFFAOYSA-N
XLogP3.64
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-(4-phenyl-thiazol-2-ylamino)-benzenesulfonamide
CID 12004697
N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-thiophenecarboxamide
CID 1556160
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 134130207
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxy-1,3-benzothiazol-2-yl)thiourea
CID 134130289
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 134130442
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea
CID 134131597
N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CID 1558182
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 1213543
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylsulfanylpropanamide
CID 1562569
N-{4-[(2,6-Dimethoxypyrimidin-4-YL)sulfamoyl]phenyl}-1,3-benzothiazole-2-carboxamide
CID 1563720
N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-thiophenesulfonamide
CID 1587529
2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide
CID 2130743

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (CID 6737812) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)nc(OC)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is TVFAOAMCIKSKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S3/c1-30-19-11-17(24-20(25-19)31-2)26-34(28,29)14-9-7-13(8-10-14)22-18(27)12-32-21-23-15-5-3-4-6-16(15)33-21/h3-11H,12H2,1-2H3,(H,22,27)(H,24,25,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 6737812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).