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

C18H19ClN4O4S3 — CID 135442400

IUPAC2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O4S3/c1-26-7-3-6-20-13(24)9-29-17-21-15-14(16(25)22-17)30-18(28)23(15)11-8-10(19)4-5-12(11)27-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyJUVNAOUOVKQOOI-UHFFFAOYSA-N
MW487.03 g/mol
LogP3.41
Rot. Bonds9

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

2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 135442400) has the molecular formula C18H19ClN4O4S3 and a molecular weight of 487.03 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-methoxypropyl)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-methoxypropyl)acetamide
PubChem CID135442400
Molecular FormulaC18H19ClN4O4S3
Molecular Weight487.03 g/mol
Exact Mass486.03
IUPAC Name2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O4S3/c1-26-7-3-6-20-13(24)9-29-17-21-15-14(16(25)22-17)30-18(28)23(15)11-8-10(19)4-5-12(11)27-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyJUVNAOUOVKQOOI-UHFFFAOYSA-N
XLogP3.41
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(3-methoxypropyl)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-methoxypropyl)acetamide (CID 135442400) is 2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)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-methoxypropyl)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-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1.
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-methoxypropyl)acetamide?
The InChIKey is JUVNAOUOVKQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S3/c1-26-7-3-6-20-13(24)9-29-17-21-15-14(16(25)22-17)30-18(28)23(15)11-8-10(19)4-5-12(11)27-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,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-(3-methoxypropyl)acetamide?
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 487.03 g/mol, XLogP of 3.41, 9 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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 135442400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).