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

C17H12ClN5O3S4 — CID 135468388

IUPAC2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3nccs3)nc21
InChIInChI=1S/C17H12ClN5O3S4/c1-26-10-3-2-8(18)6-9(10)23-13-12(30-17(23)27)14(25)22-16(21-13)29-7-11(24)20-15-19-4-5-28-15/h2-6H,7H2,1H3,(H,19,20,24)(H,21,22,25)
InChIKeyYXUVVXPTVXVKFD-UHFFFAOYSA-N
MW498.04 g/mol
LogP4.35
Rot. Bonds6

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

2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135468388) has the molecular formula C17H12ClN5O3S4 and a molecular weight of 498.04 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide
PubChem CID135468388
Molecular FormulaC17H12ClN5O3S4
Molecular Weight498.04 g/mol
Exact Mass496.95
IUPAC Name2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3nccs3)nc21
InChIInChI=1S/C17H12ClN5O3S4/c1-26-10-3-2-8(18)6-9(10)23-13-12(30-17(23)27)14(25)22-16(21-13)29-7-11(24)20-15-19-4-5-28-15/h2-6H,7H2,1H3,(H,19,20,24)(H,21,22,25)
InChIKeyYXUVVXPTVXVKFD-UHFFFAOYSA-N
XLogP4.35
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.04
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1,3-thiazol-2-yl)acetamide with MolForge

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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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide (CID 135468388) is 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3nccs3)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-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YXUVVXPTVXVKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3S4/c1-26-10-3-2-8(18)6-9(10)23-13-12(30-17(23)27)14(25)22-16(21-13)29-7-11(24)20-15-19-4-5-28-15/h2-6H,7H2,1H3,(H,19,20,24)(H,21,22,25).
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-(1,3-thiazol-2-yl)acetamide?
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 498.04 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).