N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

C17H12ClN3O3S — CID 3639525

IUPACN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(Cl)ccc21
InChIInChI=1S/C17H12ClN3O3S/c1-20-14-7-6-12(18)10-15(14)25-17(20)19-16(22)8-5-11-3-2-4-13(9-11)21(23)24/h2-10H,1H3/b8-5?,19-17-
InChIKeyQAXKWOZONIKDIN-MBVJQAIJSA-N
MW373.82 g/mol
LogP3.94
Rot. Bonds3

About N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3639525) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3639525
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(Cl)ccc21
InChIInChI=1S/C17H12ClN3O3S/c1-20-14-7-6-12(18)10-15(14)25-17(20)19-16(22)8-5-11-3-2-4-13(9-11)21(23)24/h2-10H,1H3/b8-5?,19-17-
InChIKeyQAXKWOZONIKDIN-MBVJQAIJSA-N
XLogP3.94
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4151963
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 73337884
(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 74748181
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 78698939

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (CID 3639525) is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QAXKWOZONIKDIN-MBVJQAIJSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-20-14-7-6-12(18)10-15(14)25-17(20)19-16(22)8-5-11-3-2-4-13(9-11)21(23)24/h2-10H,1H3/b8-5?,19-17-.
What are the key properties of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 373.82 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3639525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).