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

C18H14ClN3OS2 — CID 6272121

IUPAC(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3OS2/c19-15-9-6-14(7-10-15)12-24-18-22-21-17(25-18)20-16(23)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,23)/b11-8+
InChIKeyXEEVMIBMBPHKJN-DHZHZOJOSA-N
MW387.92 g/mol
LogP5.14
Rot. Bonds6

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

(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 6272121) has the molecular formula C18H14ClN3OS2 and a molecular weight of 387.92 g/mol. Its IUPAC name is (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID6272121
Molecular FormulaC18H14ClN3OS2
Molecular Weight387.92 g/mol
Exact Mass387.03
IUPAC Name(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3OS2/c19-15-9-6-14(7-10-15)12-24-18-22-21-17(25-18)20-16(23)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,23)/b11-8+
InChIKeyXEEVMIBMBPHKJN-DHZHZOJOSA-N
XLogP5.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.92
LogP ≤ 55.14
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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 3997931
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
3-(4-chlorophenyl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3325271
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 3990328
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
N-(2,4-dimethylphenyl)-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 5032222
(E)-3-(2-chloro-6-fluorophenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 16562839
N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2930970
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 6272121) is (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is XEEVMIBMBPHKJN-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H14ClN3OS2/c19-15-9-6-14(7-10-15)12-24-18-22-21-17(25-18)20-16(23)11-8-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21,23)/b11-8+.
What are the key properties of (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 387.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6272121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).