(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate

C16H12N2O4S2 — CID 13236656

IUPAC(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)/C=C/c3ccccc3)cc2s1
InChIInChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-8-7-12(10-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+
InChIKeyYOHTWEQBOHRRPZ-RMKNXTFCSA-N
MW360.42 g/mol
LogP2.56
Rot. Bonds4

About (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate

(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate (PubChem CID 13236656) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate
PubChem CID13236656
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate
SMILESNS(=O)(=O)c1nc2ccc(OC(=O)/C=C/c3ccccc3)cc2s1
InChIInChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-8-7-12(10-14(13)23-16)22-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,20,21)/b9-6+
InChIKeyYOHTWEQBOHRRPZ-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'}

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Related Compounds

Ethoxzolamide
CID 3295
3-(2-Benzothiazolyl)coumarin
CID 395989
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10842801
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2,3,4,5,6-Pentafluoro-benzoic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10576231
2,3,4,5,6-Pentafluoro-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10744110
Trifluoro-methanesulfonic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10763843
[(2-{[2-(Bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-ethyl)-(2-sulfamoyl-benzothiazol-6-yloxycarbonylmethyl)-amino]-acetic acid
CID 11039314
Benzoic acid 2-methyl-benzothiazol-6-yl ester
CID 836197
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-phenylethanone
CID 796581
6-Hydroxyethoxzolamide
CID 94706

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate (CID 13236656) is (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate is NS(=O)(=O)c1nc2ccc(OC(=O)/C=C/c3ccccc3)cc2s1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-6-yl) (E)-3-phenylprop-2-enoate?
The InChIKey is YOHTWEQBOHRRPZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c17-24(20,21)16-18-13-8-7-12(10-14(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-6-yl) (E)-3-phenylprop-2-enoate?
(2-sulfamoyl-1,3-benzothiazol-6-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-6-yl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 13236656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).