[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium

C22H20ClN3OS — CID 70551895

IUPAC[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.[N-]=C=C(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H10ClN2OS.C4H9N/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12;1-2-4-5-3-1/h1-9,11H;5H,1-4H2/q-1;/p+1
InChIKeyRKWSIOGSOBAPEA-UHFFFAOYSA-O
MW409.94 g/mol
LogP4.31
Rot. Bonds4

About [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium

[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium (PubChem CID 70551895) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium
PubChem CID70551895
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium
SMILESC1CC[NH2+]C1.[N-]=C=C(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H10ClN2OS.C4H9N/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12;1-2-4-5-3-1/h1-9,11H;5H,1-4H2/q-1;/p+1
InChIKeyRKWSIOGSOBAPEA-UHFFFAOYSA-O
XLogP4.31
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
potassium 4-phenyl-1,3-thiazole-2-carboxylate
CID 59635440
[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
CID 139782996
N-(2-chlorophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
CID 2295552
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112197
1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]ethanone
CID 46785541
4-(2-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 19375958
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-chlorobenzamide
CID 28865171
4-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 10130961
N,N-dimethyl-4-phenyl-1,3-thiazole-2-carbothioamide
CID 71367194

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium?
The IUPAC name of [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium (CID 70551895) is [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium.
What is the SMILES notation for [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium?
The canonical SMILES for [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium is C1CC[NH2+]C1.[N-]=C=C(C(=O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium?
The InChIKey is RKWSIOGSOBAPEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H10ClN2OS.C4H9N/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12;1-2-4-5-3-1/h1-9,11H;5H,1-4H2/q-1;/p+1.
What are the key properties of [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium?
[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium has a molecular weight of 409.94 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium is sourced from PubChem (CID 70551895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).