2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C20H17N5O4S — CID 171333538

IUPAC2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)o1
InChIInChI=1S/C20H17N5O4S/c1-11(2)19-23-24-20(30-19)22-18(26)13(10-21)8-15-6-7-17(29-15)16-9-14(25(27)28)5-4-12(16)3/h4-9,11H,1-3H3,(H,22,24,26)
InChIKeyCSRMVLWGFJADOZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.68
Rot. Bonds6

About 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333538) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171333538
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)o1
InChIInChI=1S/C20H17N5O4S/c1-11(2)19-23-24-20(30-19)22-18(26)13(10-21)8-15-6-7-17(29-15)16-9-14(25(27)28)5-4-12(16)3/h4-9,11H,1-3H3,(H,22,24,26)
InChIKeyCSRMVLWGFJADOZ-UHFFFAOYSA-N
XLogP4.68
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917872
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918692
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 171333507
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918391
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331249
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333538) is 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nnc(C(C)C)s2)o1.
What is the InChIKey of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is CSRMVLWGFJADOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-11(2)19-23-24-20(30-19)22-18(26)13(10-21)8-15-6-7-17(29-15)16-9-14(25(27)28)5-4-12(16)3/h4-9,11H,1-3H3,(H,22,24,26).
What are the key properties of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 423.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).