(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide

C24H20ClN3OS — CID 2458276

IUPAC(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H20ClN3OS/c1-16-14-21(17(2)28(16)20-6-4-3-5-7-20)22-15-30-24(26-22)27-23(29)13-10-18-8-11-19(25)12-9-18/h3-15H,1-2H3,(H,26,27,29)/b13-10+
InChIKeyQKWYPGRQTYGIIL-JLHYYAGUSA-N
MW433.96 g/mol
LogP6.52
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2458276) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID2458276
Molecular FormulaC24H20ClN3OS
Molecular Weight433.96 g/mol
Exact Mass433.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H20ClN3OS/c1-16-14-21(17(2)28(16)20-6-4-3-5-7-20)22-15-30-24(26-22)27-23(29)13-10-18-8-11-19(25)12-9-18/h3-15H,1-2H3,(H,26,27,29)/b13-10+
InChIKeyQKWYPGRQTYGIIL-JLHYYAGUSA-N
XLogP6.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 84560348
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 90626298
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 39777048
N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 2456868
N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98430458
3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5114348
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2458276) is (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1cc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is QKWYPGRQTYGIIL-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c1-16-14-21(17(2)28(16)20-6-4-3-5-7-20)22-15-30-24(26-22)27-23(29)13-10-18-8-11-19(25)12-9-18/h3-15H,1-2H3,(H,26,27,29)/b13-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 433.96 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2458276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).