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

C21H13N5O6S — CID 171333502

IUPAC2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(-c4ccco4)s3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13N5O6S/c1-30-13-4-6-15(16(10-13)26(28)29)17-7-5-14(32-17)9-12(11-22)19(27)23-21-25-24-20(33-21)18-3-2-8-31-18/h2-10H,1H3,(H,23,25,27)
InChIKeyIBEVNJGPYGJTDX-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.52
Rot. Bonds7

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

2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 171333502) has the molecular formula C21H13N5O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID171333502
Molecular FormulaC21H13N5O6S
Molecular Weight463.43 g/mol
Exact Mass463.06
IUPAC Name2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(-c4ccco4)s3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13N5O6S/c1-30-13-4-6-15(16(10-13)26(28)29)17-7-5-14(32-17)9-12(11-22)19(27)23-21-25-24-20(33-21)18-3-2-8-31-18/h2-10H,1H3,(H,23,25,27)
InChIKeyIBEVNJGPYGJTDX-UHFFFAOYSA-N
XLogP4.52
TPSA157.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918842
2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333719
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2275178
2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333522
(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918463
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
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
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 171333502) is 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nnc(-c4ccco4)s3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is IBEVNJGPYGJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O6S/c1-30-13-4-6-15(16(10-13)26(28)29)17-7-5-14(32-17)9-12(11-22)19(27)23-21-25-24-20(33-21)18-3-2-8-31-18/h2-10H,1H3,(H,23,25,27).
What are the key properties of 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?
2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 463.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 171333502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).