2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile

C18H10Cl2N2OS — CID 76888138

IUPAC2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
SMILESN#CC(C(=O)C=Cc1cccc(Cl)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C18H10Cl2N2OS/c19-12-3-1-2-11(8-12)4-6-16(23)14(10-21)18-22-15-9-13(20)5-7-17(15)24-18/h1-9,14H
InChIKeyGANUWWUDQCXZMF-UHFFFAOYSA-N
MW373.26 g/mol
LogP5.49
Rot. Bonds4

About 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile

2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile (PubChem CID 76888138) has the molecular formula C18H10Cl2N2OS and a molecular weight of 373.26 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
PubChem CID76888138
Molecular FormulaC18H10Cl2N2OS
Molecular Weight373.26 g/mol
Exact Mass371.99
IUPAC Name2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
SMILESN#CC(C(=O)C=Cc1cccc(Cl)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C18H10Cl2N2OS/c19-12-3-1-2-11(8-12)4-6-16(23)14(10-21)18-22-15-9-13(20)5-7-17(15)24-18/h1-9,14H
InChIKeyGANUWWUDQCXZMF-UHFFFAOYSA-N
XLogP5.49
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.26
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-5-cyclopropyl-3-oxohex-4-enenitrile
CID 56796751
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
CID 99578086
(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95573005
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
3-(3-chlorophenyl)-N-cyanoprop-2-enamide
CID 79195183
(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
CID 47049702
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(E)-5-(3-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 56796628
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
methyl 3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]benzoate
CID 54289030
3-amino-3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
CID 18427339

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile?
The IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile (CID 76888138) is 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile.
What is the SMILES notation for 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile?
The canonical SMILES for 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile is N#CC(C(=O)C=Cc1cccc(Cl)c1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile?
The InChIKey is GANUWWUDQCXZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N2OS/c19-12-3-1-2-11(8-12)4-6-16(23)14(10-21)18-22-15-9-13(20)5-7-17(15)24-18/h1-9,14H.
What are the key properties of 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile?
2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile has a molecular weight of 373.26 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile is sourced from PubChem (CID 76888138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).