2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one

C29H18Cl2N4OS — CID 46933420

IUPAC2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2sc(Nc3ccc(Cl)cc3)nc2-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H18Cl2N4OS/c30-19-10-14-21(15-11-19)32-29-34-25(18-6-2-1-3-7-18)26(37-29)27-33-24-9-5-4-8-23(24)28(36)35(27)22-16-12-20(31)13-17-22/h1-17H,(H,32,34)
InChIKeyWKFSZIHCDQMHOB-UHFFFAOYSA-N
MW541.46 g/mol
LogP8.23
Rot. Bonds5

About 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one

2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one (PubChem CID 46933420) has the molecular formula C29H18Cl2N4OS and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one
PubChem CID46933420
Molecular FormulaC29H18Cl2N4OS
Molecular Weight541.46 g/mol
Exact Mass540.06
IUPAC Name2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2sc(Nc3ccc(Cl)cc3)nc2-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C29H18Cl2N4OS/c30-19-10-14-21(15-11-19)32-29-34-25(18-6-2-1-3-7-18)26(37-29)27-33-24-9-5-4-8-23(24)28(36)35(27)22-16-12-20(31)13-17-22/h1-17H,(H,32,34)
InChIKeyWKFSZIHCDQMHOB-UHFFFAOYSA-N
XLogP8.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one (CID 46933420) is 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one is O=c1c2ccccc2nc(-c2sc(Nc3ccc(Cl)cc3)nc2-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one?
The InChIKey is WKFSZIHCDQMHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2N4OS/c30-19-10-14-21(15-11-19)32-29-34-25(18-6-2-1-3-7-18)26(37-29)27-33-24-9-5-4-8-23(24)28(36)35(27)22-16-12-20(31)13-17-22/h1-17H,(H,32,34).
What are the key properties of 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one?
2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one has a molecular weight of 541.46 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-4-phenyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 46933420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).