2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole

C17H13ClN2O2S — CID 6183542

IUPAC2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C17H13ClN2O2S/c1-10-7-14-16(8-11(10)2)23-17(19-14)6-4-12-3-5-13(18)15(9-12)20(21)22/h3-9H,1-2H3/b6-4+
InChIKeyCSXCKPADPMSMPF-GQCTYLIASA-N
MW344.82 g/mol
LogP5.65
Rot. Bonds3

About 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole

2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 6183542) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
PubChem CID6183542
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C17H13ClN2O2S/c1-10-7-14-16(8-11(10)2)23-17(19-14)6-4-12-3-5-13(18)15(9-12)20(21)22/h3-9H,1-2H3/b6-4+
InChIKeyCSXCKPADPMSMPF-GQCTYLIASA-N
XLogP5.65
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 5131646
2,5-dimethyl-6-nitro-1,3-benzothiazole;4-hydroxy-3-methoxybenzaldehyde;2-methoxy-4-[(E)-2-(5-methyl-6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 158890802
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860944
2-[(E)-2-(4-bromo-3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 8860702
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 55363488

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole (CID 6183542) is 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole is Cc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)sc2cc1C.
What is the InChIKey of 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
The InChIKey is CSXCKPADPMSMPF-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-10-7-14-16(8-11(10)2)23-17(19-14)6-4-12-3-5-13(18)15(9-12)20(21)22/h3-9H,1-2H3/b6-4+.
What are the key properties of 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole?
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 344.82 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 6183542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).