7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C13H11N3O4S2 — CID 50761958

IUPAC7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCOc1cc2c(=O)[nH]c3c(C(N)=O)sc(=S)n3c2cc1OC
InChIInChI=1S/C13H11N3O4S2/c1-19-7-3-5-6(4-8(7)20-2)16-11(15-12(5)18)9(10(14)17)22-13(16)21/h3-4H,1-2H3,(H2,14,17)(H,15,18)
InChIKeyKIRNEAVIYIKRCP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.69
Rot. Bonds3

About 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50761958) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50761958
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Name7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCOc1cc2c(=O)[nH]c3c(C(N)=O)sc(=S)n3c2cc1OC
InChIInChI=1S/C13H11N3O4S2/c1-19-7-3-5-6(4-8(7)20-2)16-11(15-12(5)18)9(10(14)17)22-13(16)21/h3-4H,1-2H3,(H2,14,17)(H,15,18)
InChIKeyKIRNEAVIYIKRCP-UHFFFAOYSA-N
XLogP1.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760569
5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 6624255
methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 53337442
3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 46369215
7-bromo-N-(3,4-dimethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761838
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 3648514
benzyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
CID 22695913
7,8-dimethoxy-4H-imidazo[1,2-a]quinazolin-5-one
CID 166476403
2-hydroxy-5,6-dimethoxy-1H-indole-3-carboxamide
CID 174277153
6,7-dimethoxy-1-(2-trimethylsilylethoxymethyl)quinazoline-2,4-dione
CID 18753664
methyl 5-carbamoyl-4-methoxythiophene-2-carboxylate
CID 139692760

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50761958) is 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is COc1cc2c(=O)[nH]c3c(C(N)=O)sc(=S)n3c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is KIRNEAVIYIKRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-19-7-3-5-6(4-8(7)20-2)16-11(15-12(5)18)9(10(14)17)22-13(16)21/h3-4H,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50761958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).