(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

C23H27N3O2S — CID 97462566

IUPAC(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCc1cc(/C=C\C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-17-14-19(18(2)26(17)20-8-4-3-5-9-20)10-11-22(27)25-16-29-15-21(25)23(28)24-12-6-7-13-24/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3/b11-10-/t21-/m1/s1
InChIKeyTVJJVZOKVAJTNZ-KUFMOJEASA-N
MW409.56 g/mol
LogP3.63
Rot. Bonds4

About (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one

(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (PubChem CID 97462566) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
PubChem CID97462566
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
SMILESCc1cc(/C=C\C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H27N3O2S/c1-17-14-19(18(2)26(17)20-8-4-3-5-9-20)10-11-22(27)25-16-29-15-21(25)23(28)24-12-6-7-13-24/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3/b11-10-/t21-/m1/s1
InChIKeyTVJJVZOKVAJTNZ-KUFMOJEASA-N
XLogP3.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
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)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 60609230
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 93310303
1-[4-(azepane-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 86776938
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
benzyl (4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556727

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one (CID 97462566) is (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is Cc1cc(/C=C\C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)c(C)n1-c1ccccc1.
What is the InChIKey of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
The InChIKey is TVJJVZOKVAJTNZ-KUFMOJEASA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-17-14-19(18(2)26(17)20-8-4-3-5-9-20)10-11-22(27)25-16-29-15-21(25)23(28)24-12-6-7-13-24/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3/b11-10-/t21-/m1/s1.
What are the key properties of (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one?
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one has a molecular weight of 409.56 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 97462566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).