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

C19H19ClN4O4S3 — CID 135468407

IUPAC2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc21
InChIInChI=1S/C19H19ClN4O4S3/c1-27-13-5-4-10(20)7-12(13)24-16-15(31-19(24)29)17(26)23-18(22-16)30-9-14(25)21-8-11-3-2-6-28-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyZBRZFDLGEZGKKO-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.55
Rot. Bonds7

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

2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 135468407) has the molecular formula C19H19ClN4O4S3 and a molecular weight of 499.04 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide
PubChem CID135468407
Molecular FormulaC19H19ClN4O4S3
Molecular Weight499.04 g/mol
Exact Mass498.03
IUPAC Name2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCC3CCCO3)nc21
InChIInChI=1S/C19H19ClN4O4S3/c1-27-13-5-4-10(20)7-12(13)24-16-15(31-19(24)29)17(26)23-18(22-16)30-9-14(25)21-8-11-3-2-6-28-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyZBRZFDLGEZGKKO-UHFFFAOYSA-N
XLogP3.55
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(oxolan-2-ylmethyl)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
2-{[3-(4-Ethoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}-N-[(oxolan-2-YL)methyl]acetamide
CID 135468406
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-methoxyphenyl)-N'-(3-chlorophenyl)-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 2969605
N-(5-chloro-2-methoxyphenyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4197620
[4-Amino-3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-5-thiazolyl]-(4-morpholinyl)methanone
CID 42585970
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}-N-(3-methoxypropyl)acetamide
CID 135442400
N-(sec-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 135481950
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 135492025
3-(5-chloro-2-methoxyphenyl)-5-[(3,3-dimethyl-2-oxobutyl)thio]-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135496641

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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide (CID 135468407) is 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)NCC3CCCO3)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-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZBRZFDLGEZGKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S3/c1-27-13-5-4-10(20)7-12(13)24-16-15(31-19(24)29)17(26)23-18(22-16)30-9-14(25)21-8-11-3-2-6-28-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(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-(oxolan-2-ylmethyl)acetamide?
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 499.04 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 135468407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).