(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C18H17N3O2S2 — CID 100748287

IUPAC(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)Sc1nnc(NC(=O)/C(=C/c2ccco2)c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S2/c1-12(2)24-18-21-20-17(25-18)19-16(22)15(11-14-9-6-10-23-14)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,20,22)/b15-11+
InChIKeyGOICXFACRRQPOY-RVDMUPIBSA-N
MW371.49 g/mol
LogP4.81
Rot. Bonds6

About (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 100748287) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID100748287
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)Sc1nnc(NC(=O)/C(=C/c2ccco2)c2ccccc2)s1
InChIInChI=1S/C18H17N3O2S2/c1-12(2)24-18-21-20-17(25-18)19-16(22)15(11-14-9-6-10-23-14)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,20,22)/b15-11+
InChIKeyGOICXFACRRQPOY-RVDMUPIBSA-N
XLogP4.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212139
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
(E)-3-(furan-2-yl)-N-(3-methylbutyl)-2-phenylprop-2-enamide
CID 6389358
3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1281215
(E)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 890524
(E)-N-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 21372266
2-(4-phenylphenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100517523
(E)-3-(furan-2-yl)-N-[1-(4-methylphenyl)ethyl]-2-phenylprop-2-enamide
CID 43886752
(E)-3-(furan-2-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-2-phenylprop-2-enamide
CID 92684194
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3586064
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 903368
1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 100590163

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 100748287) is (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)Sc1nnc(NC(=O)/C(=C/c2ccco2)c2ccccc2)s1.
What is the InChIKey of (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is GOICXFACRRQPOY-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12(2)24-18-21-20-17(25-18)19-16(22)15(11-14-9-6-10-23-14)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,20,22)/b15-11+.
What are the key properties of (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 371.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-2-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 100748287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).