N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H14N4O3S — CID 51115910

IUPACN-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ncc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)o1
InChIInChI=1S/C19H14N4O3S/c1-10-20-9-16(26-10)11-2-5-13(6-3-11)21-17(24)12-4-7-14-15(8-12)22-19(27)23-18(14)25/h2-9H,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyMJUDVSDSQKEZAY-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.80
Rot. Bonds3

About N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51115910) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51115910
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC NameN-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1ncc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)o1
InChIInChI=1S/C19H14N4O3S/c1-10-20-9-16(26-10)11-2-5-13(6-3-11)21-17(24)12-4-7-14-15(8-12)22-19(27)23-18(14)25/h2-9H,1H3,(H,21,24)(H2,22,23,25,27)
InChIKeyMJUDVSDSQKEZAY-UHFFFAOYSA-N
XLogP3.80
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51115910) is N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1ncc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)o1.
What is the InChIKey of N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MJUDVSDSQKEZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-10-20-9-16(26-10)11-2-5-13(6-3-11)21-17(24)12-4-7-14-15(8-12)22-19(27)23-18(14)25/h2-9H,1H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51115910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).