(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide

C15H16ClN3OS2 — CID 19228860

IUPAC(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCCSc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1
InChIInChI=1S/C15H16ClN3OS2/c1-2-3-9-21-15-19-18-14(22-15)17-13(20)8-7-11-5-4-6-12(16)10-11/h4-8,10H,2-3,9H2,1H3,(H,17,18,20)/b8-7+
InChIKeyGNNPUMDGIAMTOI-BQYQJAHWSA-N
MW353.90 g/mol
LogP4.74
Rot. Bonds7

About (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide (PubChem CID 19228860) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
PubChem CID19228860
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC Name(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
SMILESCCCCSc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1
InChIInChI=1S/C15H16ClN3OS2/c1-2-3-9-21-15-19-18-14(22-15)17-13(20)8-7-11-5-4-6-12(16)10-11/h4-8,10H,2-3,9H2,1H3,(H,17,18,20)/b8-7+
InChIKeyGNNPUMDGIAMTOI-BQYQJAHWSA-N
XLogP4.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
(E)-3-(2-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211921
(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212324
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19228686
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6272121
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325271
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide (CID 19228860) is (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide is CCCCSc1nnc(NC(=O)/C=C/c2cccc(Cl)c2)s1.
What is the InChIKey of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide?
The InChIKey is GNNPUMDGIAMTOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c1-2-3-9-21-15-19-18-14(22-15)17-13(20)8-7-11-5-4-6-12(16)10-11/h4-8,10H,2-3,9H2,1H3,(H,17,18,20)/b8-7+.
What are the key properties of (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide?
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide has a molecular weight of 353.90 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 19228860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).