3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one

C25H21ClN2O2S — CID 146862299

IUPAC3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one
SMILESCC(C(=O)CC1=NC=C(c2ccc(CC(=O)c3cscn3)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C25H21ClN2O2S/c1-16(19-3-2-4-21(26)10-19)24(29)12-22-11-20(13-27-22)18-7-5-17(6-8-18)9-25(30)23-14-31-15-28-23/h2-8,10,13-16H,9,11-12H2,1H3
InChIKeySKWXWMYNLVFPPN-UHFFFAOYSA-N
MW448.98 g/mol
LogP6.17
Rot. Bonds8

About 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one

3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one (PubChem CID 146862299) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one
PubChem CID146862299
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one
SMILESCC(C(=O)CC1=NC=C(c2ccc(CC(=O)c3cscn3)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C25H21ClN2O2S/c1-16(19-3-2-4-21(26)10-19)24(29)12-22-11-20(13-27-22)18-7-5-17(6-8-18)9-25(30)23-14-31-15-28-23/h2-8,10,13-16H,9,11-12H2,1H3
InChIKeySKWXWMYNLVFPPN-UHFFFAOYSA-N
XLogP6.17
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-chlorophenyl)cyclobutyl]-2-[4-[5-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-2-pyridinyl]-3H-pyrrol-2-yl]ethanone
CID 149091514
2-[4-[5-(3-chlorophenyl)-1H-imidazol-2-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone
CID 159370783
2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide
CID 160978414
N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 63048898
2-[4-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone
CID 157315843
(2S)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 146871892
N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline
CID 159277820
2-phenyl-1-(1,3-thiazol-4-yl)propan-1-one
CID 130610113
(2R)-2-(4-chlorophenyl)-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-3-pyridinyl]propanamide
CID 147992779
N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-3-(1,3-thiazol-4-yl)propanamide
CID 96517723
2-(4-bromophenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9164817
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 92538097

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one (CID 146862299) is 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one is CC(C(=O)CC1=NC=C(c2ccc(CC(=O)c3cscn3)cc2)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one?
The InChIKey is SKWXWMYNLVFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16(19-3-2-4-21(26)10-19)24(29)12-22-11-20(13-27-22)18-7-5-17(6-8-18)9-25(30)23-14-31-15-28-23/h2-8,10,13-16H,9,11-12H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one?
3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one has a molecular weight of 448.98 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[4-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]phenyl]-3H-pyrrol-2-yl]butan-2-one is sourced from PubChem (CID 146862299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).