(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C18H15N3O3S2 — CID 17320573

IUPAC(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C18H15N3O3S2/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(25-18)13-26(23,24)15-9-5-2-6-10-15/h1-12H,13H2,(H,19,21,22)/b12-11+
InChIKeyLOJHOVVVHMQDLR-VAWYXSNFSA-N
MW385.47 g/mol
LogP3.16
Rot. Bonds6

About (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 17320573) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID17320573
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(CS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C18H15N3O3S2/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(25-18)13-26(23,24)15-9-5-2-6-10-15/h1-12H,13H2,(H,19,21,22)/b12-11+
InChIKeyLOJHOVVVHMQDLR-VAWYXSNFSA-N
XLogP3.16
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 17321419
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5027269
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 3599557
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844
N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 17319604
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 17320573) is (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(CS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is LOJHOVVVHMQDLR-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(25-18)13-26(23,24)15-9-5-2-6-10-15/h1-12H,13H2,(H,19,21,22)/b12-11+.
What are the key properties of (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17320573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).