(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C17H14ClN3OS — CID 8865009

IUPAC(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCC1
InChIInChI=1S/C17H14ClN3OS/c18-14-5-3-12(4-6-14)16-20-15(11-23-16)9-13(10-19)17(22)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8H2/b13-9+
InChIKeyKAWXCGRFBGGJGN-UKTHLTGXSA-N
MW343.84 g/mol
LogP3.99
Rot. Bonds3

About (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 8865009) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID8865009
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCC1
InChIInChI=1S/C17H14ClN3OS/c18-14-5-3-12(4-6-14)16-20-15(11-23-16)9-13(10-19)17(22)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8H2/b13-9+
InChIKeyKAWXCGRFBGGJGN-UKTHLTGXSA-N
XLogP3.99
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
CID 18274205
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 1051856
2-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 8865009) is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is KAWXCGRFBGGJGN-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-14-5-3-12(4-6-14)16-20-15(11-23-16)9-13(10-19)17(22)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8H2/b13-9+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 343.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 8865009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).