1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile

C20H17N3OS — CID 86885647

IUPAC1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cc(C#N)n(C)c1C
InChIInChI=1S/C20H17N3OS/c1-13-19(25-20(22-13)15-7-5-4-6-8-15)18(24)10-9-16-11-17(12-21)23(3)14(16)2/h4-11H,1-3H3/b10-9+
InChIKeyRYLNMMRGJLWFBL-MDZDMXLPSA-N
MW347.44 g/mol
LogP4.53
Rot. Bonds4

About 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile (PubChem CID 86885647) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
PubChem CID86885647
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cc(C#N)n(C)c1C
InChIInChI=1S/C20H17N3OS/c1-13-19(25-20(22-13)15-7-5-4-6-8-15)18(24)10-9-16-11-17(12-21)23(3)14(16)2/h4-11H,1-3H3/b10-9+
InChIKeyRYLNMMRGJLWFBL-MDZDMXLPSA-N
XLogP4.53
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 172677917
(E)-3-(3-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812145
1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-(pyridin-3-ylamino)prop-2-en-1-one
CID 1477662
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
1-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 2765937
N-ethyl-N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 134058026
2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
N'-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418597
(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 135812128
methanidyl-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)azanium
CID 59280512
(E)-3-(4-fluorophenyl)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 135812135

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile (CID 86885647) is 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile is Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cc(C#N)n(C)c1C.
What is the InChIKey of 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile?
The InChIKey is RYLNMMRGJLWFBL-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-19(25-20(22-13)15-7-5-4-6-8-15)18(24)10-9-16-11-17(12-21)23(3)14(16)2/h4-11H,1-3H3/b10-9+.
What are the key properties of 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(E)-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 86885647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).