N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

C19H17N3O5S — CID 78698939

IUPACN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)C=Cc1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C19H17N3O5S/c1-21-17-14(26-2)8-9-15(27-3)18(17)28-19(21)20-16(23)10-7-12-5-4-6-13(11-12)22(24)25/h4-11H,1-3H3/b10-7?,20-19-
InChIKeyXMPCTGZAPJQNBR-BTBSJXTDSA-N
MW399.43 g/mol
LogP3.31
Rot. Bonds5

About N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide

N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 78698939) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID78698939
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)C=Cc1cccc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C19H17N3O5S/c1-21-17-14(26-2)8-9-15(27-3)18(17)28-19(21)20-16(23)10-7-12-5-4-6-13(11-12)22(24)25/h4-11H,1-3H3/b10-7?,20-19-
InChIKeyXMPCTGZAPJQNBR-BTBSJXTDSA-N
XLogP3.31
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.31
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-(4,7-dimethoxy-3-methyl-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

N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 7025671
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752284
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 3282469
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 74748181
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 73337884
(E)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 40903133

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide (CID 78698939) is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(OC)c2c1s/c(=N\C(=O)C=Cc1cccc([N+](=O)[O-])c1)n2C.
What is the InChIKey of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XMPCTGZAPJQNBR-BTBSJXTDSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-21-17-14(26-2)8-9-15(27-3)18(17)28-19(21)20-16(23)10-7-12-5-4-6-13(11-12)22(24)25/h4-11H,1-3H3/b10-7?,20-19-.
What are the key properties of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide?
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 399.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78698939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).