(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C23H23N3S — CID 6152922

IUPAC(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23N3S/c1-15-9-10-21-22(11-15)27-23(25-21)19(14-24)13-18-12-16(2)26(17(18)3)20-7-5-4-6-8-20/h4-8,12-13,15H,9-11H2,1-3H3/b19-13+
InChIKeyARFLGSJNGUZGHA-CPNJWEJPSA-N
MW373.53 g/mol
LogP5.74
Rot. Bonds3

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6152922) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID6152922
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23N3S/c1-15-9-10-21-22(11-15)27-23(25-21)19(14-24)13-18-12-16(2)26(17(18)3)20-7-5-4-6-8-20/h4-8,12-13,15H,9-11H2,1-3H3/b19-13+
InChIKeyARFLGSJNGUZGHA-CPNJWEJPSA-N
XLogP5.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6019422
(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 92969026
(E)-3-(2,5-dimethoxyphenyl)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 7689944
(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6260610
3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 5091506
(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 7741892
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 5196235
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 167895492
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6152922) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2nc3c(s2)CC(C)CC3)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is ARFLGSJNGUZGHA-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H23N3S/c1-15-9-10-21-22(11-15)27-23(25-21)19(14-24)13-18-12-16(2)26(17(18)3)20-7-5-4-6-8-20/h4-8,12-13,15H,9-11H2,1-3H3/b19-13+.
What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 373.53 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6152922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).