N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C21H18N4O4S3 — CID 135885664

IUPACN-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H18N4O4S3/c1-28-13-8-9-15(29-2)14(10-13)22-16(26)11-31-20-23-18-17(19(27)24-20)32-21(30)25(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyNPEMQGBDHAVXKA-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.25
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 135885664) has the molecular formula C21H18N4O4S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID135885664
Molecular FormulaC21H18N4O4S3
Molecular Weight486.60 g/mol
Exact Mass486.05
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H18N4O4S3/c1-28-13-8-9-15(29-2)14(10-13)22-16(26)11-31-20-23-18-17(19(27)24-20)32-21(30)25(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyNPEMQGBDHAVXKA-UHFFFAOYSA-N
XLogP4.25
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 135885664) is N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is NPEMQGBDHAVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S3/c1-28-13-8-9-15(29-2)14(10-13)22-16(26)11-31-20-23-18-17(19(27)24-20)32-21(30)25(18)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 135885664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).