5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C14H11N3O2S2 — CID 3648514

IUPAC5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESC=CCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C14H11N3O2S2/c1-2-7-15-13(19)10-11-16-12(18)8-5-3-4-6-9(8)17(11)14(20)21-10/h2-6H,1,7H2,(H,15,19)(H,16,18)
InChIKeyKWPVXADQVYTNHL-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.49
Rot. Bonds3

About 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 3648514) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID3648514
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESC=CCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C14H11N3O2S2/c1-2-7-15-13(19)10-11-16-12(18)8-5-3-4-6-9(8)17(11)14(20)21-10/h2-6H,1,7H2,(H,15,19)(H,16,18)
InChIKeyKWPVXADQVYTNHL-UHFFFAOYSA-N
XLogP2.49
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide with MolForge

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Related Compounds

Quinazolinedione
CID 64048
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-Mercapto-4(3H)-quinazolinone
CID 683940
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
4-butyl-1-sulfanyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2120114
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 3648514) is 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is C=CCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is KWPVXADQVYTNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c1-2-7-15-13(19)10-11-16-12(18)8-5-3-4-6-9(8)17(11)14(20)21-10/h2-6H,1,7H2,(H,15,19)(H,16,18).
What are the key properties of 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 317.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 3648514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).