2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C18H12FN3OS2 — CID 135512212

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12
InChIInChI=1S/C18H12FN3OS2/c19-12-7-5-11(6-8-12)15-9-24-18(21-15)25-10-16-20-14-4-2-1-3-13(14)17(23)22-16/h1-9H,10H2,(H,20,22,23)
InChIKeyQDBXLKKRPHKVLM-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.48
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135512212) has the molecular formula C18H12FN3OS2 and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135512212
Molecular FormulaC18H12FN3OS2
Molecular Weight369.45 g/mol
Exact Mass369.04
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12
InChIInChI=1S/C18H12FN3OS2/c19-12-7-5-11(6-8-12)15-9-24-18(21-15)25-10-16-20-14-4-2-1-3-13(14)17(23)22-16/h1-9H,10H2,(H,20,22,23)
InChIKeyQDBXLKKRPHKVLM-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135512212) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nc(-c3ccc(F)cc3)cs2)nc2ccccc12.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is QDBXLKKRPHKVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS2/c19-12-7-5-11(6-8-12)15-9-24-18(21-15)25-10-16-20-14-4-2-1-3-13(14)17(23)22-16/h1-9H,10H2,(H,20,22,23).
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 369.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135512212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).