(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C22H16ClN3O2S — CID 41119021

IUPAC(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2csc(-c3ccc(Cl)cc3)n2)N1Cc1ccco1
InChIInChI=1S/C22H16ClN3O2S/c23-15-9-7-14(8-10-15)21-25-19(13-29-21)20-24-18-6-2-1-5-17(18)22(27)26(20)12-16-4-3-11-28-16/h1-11,13,20,24H,12H2/t20-/m0/s1
InChIKeyDHYYMAZMTPAKAY-FQEVSTJZSA-N
MW421.91 g/mol
LogP5.82
Rot. Bonds4

About (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 41119021) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID41119021
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2csc(-c3ccc(Cl)cc3)n2)N1Cc1ccco1
InChIInChI=1S/C22H16ClN3O2S/c23-15-9-7-14(8-10-15)21-25-19(13-29-21)20-24-18-6-2-1-5-17(18)22(27)26(20)12-16-4-3-11-28-16/h1-11,13,20,24H,12H2/t20-/m0/s1
InChIKeyDHYYMAZMTPAKAY-FQEVSTJZSA-N
XLogP5.82
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(furan-2-ylmethyl)-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 40954308
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 42938244
(2S)-2-(2-fluorophenyl)-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 950967
3-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 54777720
(2S)-3-cyclopropyl-2-(2-phenyl-1,3-thiazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 25350895
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 18281605
(2S)-3-(furan-2-ylmethyl)-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25408634
(2S)-3-(furan-2-ylmethyl)-2-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 124726061
3-(furan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780073
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 41243162
3-(furan-2-ylmethyl)-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780320
2-[1-(4-fluorophenyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 172970558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 41119021) is (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2csc(-c3ccc(Cl)cc3)n2)N1Cc1ccco1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is DHYYMAZMTPAKAY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c23-15-9-7-14(8-10-15)21-25-19(13-29-21)20-24-18-6-2-1-5-17(18)22(27)26(20)12-16-4-3-11-28-16/h1-11,13,20,24H,12H2/t20-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 421.91 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41119021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).