(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate

C16H12N2O4S2 — CID 70231665

IUPAC(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
SMILESNS(=O)(=O)c1nc2cc(OC(=O)/C=C/c3ccccc3)ccc2s1
InChIInChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-10-12(7-8-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+
InChIKeyWMNAHYKJLQRNHS-RMKNXTFCSA-N
MW360.42 g/mol
LogP2.56
Rot. Bonds4

About (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate

(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate (PubChem CID 70231665) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
PubChem CID70231665
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
SMILESNS(=O)(=O)c1nc2cc(OC(=O)/C=C/c3ccccc3)ccc2s1
InChIInChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-10-12(7-8-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+
InChIKeyWMNAHYKJLQRNHS-RMKNXTFCSA-N
XLogP2.56
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate 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

(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
CID 70470525
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate (CID 70231665) is (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate is NS(=O)(=O)c1nc2cc(OC(=O)/C=C/c3ccccc3)ccc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate?
The InChIKey is WMNAHYKJLQRNHS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-10-12(7-8-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+.
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate?
(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate has a molecular weight of 360.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 70231665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).