N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

C18H14N4O5S — CID 73337884

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14N4O5S/c1-2-20-15-11-14(22(26)27)7-8-16(15)28-18(20)19-17(23)9-6-12-4-3-5-13(10-12)21(24)25/h3-11H,2H2,1H3/b9-6?,19-18-
InChIKeyCCTAMQKPRHXIRI-ZKBCIFPVSA-N
MW398.40 g/mol
LogP3.68
Rot. Bonds5

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 73337884) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID73337884
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14N4O5S/c1-2-20-15-11-14(22(26)27)7-8-16(15)28-18(20)19-17(23)9-6-12-4-3-5-13(10-12)21(24)25/h3-11H,2H2,1H3/b9-6?,19-18-
InChIKeyCCTAMQKPRHXIRI-ZKBCIFPVSA-N
XLogP3.68
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide 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

(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
(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
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (CID 73337884) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CCTAMQKPRHXIRI-ZKBCIFPVSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-2-20-15-11-14(22(26)27)7-8-16(15)28-18(20)19-17(23)9-6-12-4-3-5-13(10-12)21(24)25/h3-11H,2H2,1H3/b9-6?,19-18-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 398.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73337884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).