N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide

C27H23ClN2O3S — CID 126203858

IUPACN-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C27H23ClN2O3S/c1-2-33-22-14-10-18(11-15-22)23(31)16-17-24(32)29-27-30-25(19-6-4-3-5-7-19)26(34-27)20-8-12-21(28)13-9-20/h3-15H,2,16-17H2,1H3,(H,29,30,32)
InChIKeyKVKDIXDGDCHXSU-UHFFFAOYSA-N
MW491.01 g/mol
LogP7.13
Rot. Bonds9

About N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide

N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 126203858) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID126203858
Molecular FormulaC27H23ClN2O3S
Molecular Weight491.01 g/mol
Exact Mass490.11
IUPAC NameN-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C27H23ClN2O3S/c1-2-33-22-14-10-18(11-15-22)23(31)16-17-24(32)29-27-30-25(19-6-4-3-5-7-19)26(34-27)20-8-12-21(28)13-9-20/h3-15H,2,16-17H2,1H3,(H,29,30,32)
InChIKeyKVKDIXDGDCHXSU-UHFFFAOYSA-N
XLogP7.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxyphenyl)-N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126210220
N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxo-4-(4-phenoxyphenyl)butanamide
CID 126202408
4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126204377
4-(4-ethoxyphenyl)-N-[4-(4-ethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126199401
N-(4,5-diphenyl-1,3-thiazol-2-yl)butanamide
CID 4099246
4-(2,4-dimethylphenyl)-N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126210782
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302
(4R)-N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-hydroxy-4-phenylbutanamide
CID 126212541
N-[4-(4-chlorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 126200117
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126204764
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 126213805
(4S)-N-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-hydroxy-4-phenylbutanamide
CID 126213988

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide (CID 126203858) is N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is KVKDIXDGDCHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c1-2-33-22-14-10-18(11-15-22)23(31)16-17-24(32)29-27-30-25(19-6-4-3-5-7-19)26(34-27)20-8-12-21(28)13-9-20/h3-15H,2,16-17H2,1H3,(H,29,30,32).
What are the key properties of N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide?
N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 491.01 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-4-phenyl-1,3-thiazol-2-yl]-4-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 126203858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).