N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide

C25H15ClN2O3S — CID 2001935

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C25H15ClN2O3S/c26-19-11-9-16(10-12-19)21-14-32-25(27-21)28-23(29)17-7-5-15(6-8-17)20-13-18-3-1-2-4-22(18)31-24(20)30/h1-14H,(H,27,28,29)
InChIKeyQLXSJANCTIFSBL-UHFFFAOYSA-N
MW458.93 g/mol
LogP6.49
Rot. Bonds4

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide (PubChem CID 2001935) has the molecular formula C25H15ClN2O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
PubChem CID2001935
Molecular FormulaC25H15ClN2O3S
Molecular Weight458.93 g/mol
Exact Mass458.05
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C25H15ClN2O3S/c26-19-11-9-16(10-12-19)21-14-32-25(27-21)28-23(29)17-7-5-15(6-8-17)20-13-18-3-1-2-4-22(18)31-24(20)30/h1-14H,(H,27,28,29)
InChIKeyQLXSJANCTIFSBL-UHFFFAOYSA-N
XLogP6.49
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-benzoylbenzamide
CID 2322213
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 3542120
1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
CID 5146841
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-6-chloropyridine-3-carboxamide
CID 27991229
4-acetamido-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7923619
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide (CID 2001935) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide is O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide?
The InChIKey is QLXSJANCTIFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O3S/c26-19-11-9-16(10-12-19)21-14-32-25(27-21)28-23(29)17-7-5-15(6-8-17)20-13-18-3-1-2-4-22(18)31-24(20)30/h1-14H,(H,27,28,29).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 458.93 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2001935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).