(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C21H17N3O3S — CID 40996799

IUPAC(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H17N3O3S/c1-3-13-23-18-11-7-15(4-2)14-19(18)28-21(23)22-20(25)12-8-16-5-9-17(10-6-16)24(26)27/h1,5-12,14H,4,13H2,2H3/b12-8-,22-21-
InChIKeyMMIOVWKEMSRMOP-MHTQODJESA-N
MW391.45 g/mol
LogP3.95
Rot. Bonds5

About (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 40996799) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID40996799
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21
InChIInChI=1S/C21H17N3O3S/c1-3-13-23-18-11-7-15(4-2)14-19(18)28-21(23)22-20(25)12-8-16-5-9-17(10-6-16)24(26)27/h1,5-12,14H,4,13H2,2H3/b12-8-,22-21-
InChIKeyMMIOVWKEMSRMOP-MHTQODJESA-N
XLogP3.95
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-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

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 3399459
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945123
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40654884
methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3438682
(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43984083
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 40996799) is (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc(CC)ccc21.
What is the InChIKey of (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is MMIOVWKEMSRMOP-MHTQODJESA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-3-13-23-18-11-7-15(4-2)14-19(18)28-21(23)22-20(25)12-8-16-5-9-17(10-6-16)24(26)27/h1,5-12,14H,4,13H2,2H3/b12-8-,22-21-.
What are the key properties of (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 40996799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).