7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C17H19N3O2S2 — CID 50762026

IUPAC7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCCCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(C)ccc12
InChIInChI=1S/C17H19N3O2S2/c1-3-4-5-8-18-16(22)13-14-19-15(21)11-9-10(2)6-7-12(11)20(14)17(23)24-13/h6-7,9H,3-5,8H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyGNQPDVDFBZEUTH-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.80
Rot. Bonds5

About 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 50762026) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID50762026
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESCCCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(C)ccc12
InChIInChI=1S/C17H19N3O2S2/c1-3-4-5-8-18-16(22)13-14-19-15(21)11-9-10(2)6-7-12(11)20(14)17(23)24-13/h6-7,9H,3-5,8H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyGNQPDVDFBZEUTH-UHFFFAOYSA-N
XLogP3.80
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761641
N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 4525723
5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588342
methyl 3-[(3-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 5048011
methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760468
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
8-chloro-5-oxo-N-phenyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760511
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
2-fluoro-4-methyl-N-pentylbenzamide
CID 79770349
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 50762026) is 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is CCCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(C)ccc12.
What is the InChIKey of 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is GNQPDVDFBZEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-3-4-5-8-18-16(22)13-14-19-15(21)11-9-10(2)6-7-12(11)20(14)17(23)24-13/h6-7,9H,3-5,8H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 50762026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).