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

C14H14ClN3OS2 — CID 19211888

IUPAC(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCSc1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-5-10-3-6-11(15)7-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)/b8-5+
InChIKeyQCRIHHLKWSHLCD-VMPITWQZSA-N
MW339.87 g/mol
LogP4.35
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 19211888) has the molecular formula C14H14ClN3OS2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID19211888
Molecular FormulaC14H14ClN3OS2
Molecular Weight339.87 g/mol
Exact Mass339.03
IUPAC Name(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCSc1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-5-10-3-6-11(15)7-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)/b8-5+
InChIKeyQCRIHHLKWSHLCD-VMPITWQZSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 19211888) is (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCSc1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is QCRIHHLKWSHLCD-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14ClN3OS2/c1-2-9-20-14-18-17-13(21-14)16-12(19)8-5-10-3-6-11(15)7-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 339.87 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19211888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).