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

C19H21ClN4O3S3 — CID 135492025

IUPAC2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCC(C)C)nc21
InChIInChI=1S/C19H21ClN4O3S3/c1-10(2)6-7-21-14(25)9-29-18-22-16-15(17(26)23-18)30-19(28)24(16)12-8-11(20)4-5-13(12)27-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyVQUXTWQCBIYWMY-UHFFFAOYSA-N
MW485.06 g/mol
LogP4.42
Rot. Bonds8

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

2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 135492025) has the molecular formula C19H21ClN4O3S3 and a molecular weight of 485.06 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID135492025
Molecular FormulaC19H21ClN4O3S3
Molecular Weight485.06 g/mol
Exact Mass484.05
IUPAC Name2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCC(C)C)nc21
InChIInChI=1S/C19H21ClN4O3S3/c1-10(2)6-7-21-14(25)9-29-18-22-16-15(17(26)23-18)30-19(28)24(16)12-8-11(20)4-5-13(12)27-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyVQUXTWQCBIYWMY-UHFFFAOYSA-N
XLogP4.42
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081648
N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4096501
N-(5-chloro-2-methoxyphenyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4384144
N-(5-Chloro-2-methoxyphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 5070790
N-(5-chloro-2-methoxyphenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578760
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 135468407
N-butyl-2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 135519493
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135408428
N-(5-Chloro-2-methoxyphenyl)-2-({2-oxo-1H,2H,5H,6H,7H-cyclopenta[D]pyrimidin-4-YL}sulfanyl)acetamide
CID 7185300
N-(5-chloro-2-methoxyphenyl)-N'-(3-chlorophenyl)-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 2969605
N,N-diethyl-2-{[6-(2-methoxyphenyl)-7-oxo-3-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 3526580
N-(5-chloro-2-methoxyphenyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4197620

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide (CID 135492025) is 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCCC(C)C)nc21.
What is the InChIKey of 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is VQUXTWQCBIYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S3/c1-10(2)6-7-21-14(25)9-29-18-22-16-15(17(26)23-18)30-19(28)24(16)12-8-11(20)4-5-13(12)27-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 485.06 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 135492025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).