N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C15H14N4O2S2 — CID 51274449

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC3=NCCS3)ccc2c1=O
InChIInChI=1S/C15H14N4O2S2/c1-2-6-19-13(21)10-4-3-9(8-11(10)17-15(19)22)12(20)18-14-16-5-7-23-14/h2-4,8H,1,5-7H2,(H,17,22)(H,16,18,20)
InChIKeyATTCRVWGNFWDQX-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.08
Rot. Bonds3

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51274449) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51274449
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC3=NCCS3)ccc2c1=O
InChIInChI=1S/C15H14N4O2S2/c1-2-6-19-13(21)10-4-3-9(8-11(10)17-15(19)22)12(20)18-14-16-5-7-23-14/h2-4,8H,1,5-7H2,(H,17,22)(H,16,18,20)
InChIKeyATTCRVWGNFWDQX-UHFFFAOYSA-N
XLogP2.08
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
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N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
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CID 39135012
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 42921934
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
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N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51274449) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC3=NCCS3)ccc2c1=O.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ATTCRVWGNFWDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-2-6-19-13(21)10-4-3-9(8-11(10)17-15(19)22)12(20)18-14-16-5-7-23-14/h2-4,8H,1,5-7H2,(H,17,22)(H,16,18,20).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51274449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).