(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

C17H13N3O5S — CID 44819486

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1O
InChIInChI=1S/C17H13N3O5S/c1-25-14-6-2-10(8-13(14)21)3-7-16(22)19-17-18-12-5-4-11(20(23)24)9-15(12)26-17/h2-9,21H,1H3,(H,18,19,22)/b7-3+
InChIKeyLABODZBRBSQHBW-XVNBXDOJSA-N
MW371.37 g/mol
LogP3.57
Rot. Bonds5

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 44819486) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID44819486
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1O
InChIInChI=1S/C17H13N3O5S/c1-25-14-6-2-10(8-13(14)21)3-7-16(22)19-17-18-12-5-4-11(20(23)24)9-15(12)26-17/h2-9,21H,1H3,(H,18,19,22)/b7-3+
InChIKeyLABODZBRBSQHBW-XVNBXDOJSA-N
XLogP3.57
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
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 (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 53268767
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 72664813

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 44819486) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is LABODZBRBSQHBW-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-25-14-6-2-10(8-13(14)21)3-7-16(22)19-17-18-12-5-4-11(20(23)24)9-15(12)26-17/h2-9,21H,1H3,(H,18,19,22)/b7-3+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 371.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 44819486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).