N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

C17H10N4O3S3 — CID 54691677

IUPACN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H10N4O3S3/c18-6-8-14-15(10(22)5-12(23)20-14)27-16(8)25-7-13(24)21-17-19-9-3-1-2-4-11(9)26-17/h1-5H,7H2,(H,19,21,24)(H2,20,22,23)
InChIKeyUZHXBLBWHKAGOE-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.51
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 54691677) has the molecular formula C17H10N4O3S3 and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID54691677
Molecular FormulaC17H10N4O3S3
Molecular Weight414.49 g/mol
Exact Mass413.99
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H10N4O3S3/c18-6-8-14-15(10(22)5-12(23)20-14)27-16(8)25-7-13(24)21-17-19-9-3-1-2-4-11(9)26-17/h1-5H,7H2,(H,19,21,24)(H2,20,22,23)
InChIKeyUZHXBLBWHKAGOE-UHFFFAOYSA-N
XLogP3.51
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide (CID 54691677) is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide is N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is UZHXBLBWHKAGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O3S3/c18-6-8-14-15(10(22)5-12(23)20-14)27-16(8)25-7-13(24)21-17-19-9-3-1-2-4-11(9)26-17/h1-5H,7H2,(H,19,21,24)(H2,20,22,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 54691677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).