5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

C16H12ClN3O3S — CID 4293731

IUPAC5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-19-13-5-3-4-6-14(13)24-16(19)18-15(21)11-9-10(17)7-8-12(11)20(22)23/h3-9H,2H2,1H3/b18-16-
InChIKeyLJPWBUCQRIYTCR-VLGSPTGOSA-N
MW361.81 g/mol
LogP4.03
Rot. Bonds3

About 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide

5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 4293731) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID4293731
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccccc21
InChIInChI=1S/C16H12ClN3O3S/c1-2-19-13-5-3-4-6-14(13)24-16(19)18-15(21)11-9-10(17)7-8-12(11)20(22)23/h3-9H,2H2,1H3/b18-16-
InChIKeyLJPWBUCQRIYTCR-VLGSPTGOSA-N
XLogP4.03
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide 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

2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 40885347
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
ethyl 2-[6-bromo-2-(5-chloro-2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4282830
5-chloro-2-nitro-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136332
methyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 5096211
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 3562157
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 5091416
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3293382
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 4293731) is 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2ccccc21.
What is the InChIKey of 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is LJPWBUCQRIYTCR-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-2-19-13-5-3-4-6-14(13)24-16(19)18-15(21)11-9-10(17)7-8-12(11)20(22)23/h3-9H,2H2,1H3/b18-16-.
What are the key properties of 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 361.81 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 4293731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).