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

C21H17FN4O3S — CID 112821252

IUPAC3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)no1
InChIInChI=1S/C21H17FN4O3S/c1-12-9-14(24-29-12)11-25(2)19(27)13-7-8-15-17(10-13)23-21(30)26(20(15)28)18-6-4-3-5-16(18)22/h3-10H,11H2,1-2H3,(H,23,30)
InChIKeyRJUILEDETQKXIR-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.76
Rot. Bonds4

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

3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 112821252) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID112821252
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)no1
InChIInChI=1S/C21H17FN4O3S/c1-12-9-14(24-29-12)11-25(2)19(27)13-7-8-15-17(10-13)23-21(30)26(20(15)28)18-6-4-3-5-16(18)22/h3-10H,11H2,1-2H3,(H,23,30)
InChIKeyRJUILEDETQKXIR-UHFFFAOYSA-N
XLogP3.76
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 112821252) is 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1cc(CN(C)C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)no1.
What is the InChIKey of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is RJUILEDETQKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-12-9-14(24-29-12)11-25(2)19(27)13-7-8-15-17(10-13)23-21(30)26(20(15)28)18-6-4-3-5-16(18)22/h3-10H,11H2,1-2H3,(H,23,30).
What are the key properties of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112821252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).