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

C19H17N3OS2 — CID 18864408

IUPAC(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCc1cccc(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1
InChIInChI=1S/C19H17N3OS2/c1-14-6-5-9-16(12-14)13-24-19-22-21-18(25-19)20-17(23)11-10-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,20,21,23)/b11-10+
InChIKeyIPBZOGDZLQEWPR-ZHACJKMWSA-N
MW367.50 g/mol
LogP4.79
Rot. Bonds6

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

(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 18864408) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID18864408
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCc1cccc(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1
InChIInChI=1S/C19H17N3OS2/c1-14-6-5-9-16(12-14)13-24-19-22-21-18(25-19)20-17(23)11-10-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,20,21,23)/b11-10+
InChIKeyIPBZOGDZLQEWPR-ZHACJKMWSA-N
XLogP4.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 18864414
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121
N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 5032222
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 3997931
(E)-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6271100
(E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1306865
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 3316833
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 18864408) is (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is Cc1cccc(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1.
What is the InChIKey of (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is IPBZOGDZLQEWPR-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-14-6-5-9-16(12-14)13-24-19-22-21-18(25-19)20-17(23)11-10-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,20,21,23)/b11-10+.
What are the key properties of (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 367.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18864408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).