(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C18H13ClN4O4S3 — CID 170910483

IUPAC(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C18H13ClN4O4S3/c1-30(25,26)18-23-22-17(29-18)21-16(24)12(9-20)8-14-6-7-15(27-14)28-10-11-2-4-13(19)5-3-11/h2-8H,10H2,1H3,(H,21,22,24)/b12-8-
InChIKeyNLLKQQIEJZNGMR-WQLSENKSSA-N
MW480.98 g/mol
LogP4.03
Rot. Bonds7

About (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170910483) has the molecular formula C18H13ClN4O4S3 and a molecular weight of 480.98 g/mol. Its IUPAC name is (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170910483
Molecular FormulaC18H13ClN4O4S3
Molecular Weight480.98 g/mol
Exact Mass479.98
IUPAC Name(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccc(Cl)cc3)o2)s1
InChIInChI=1S/C18H13ClN4O4S3/c1-30(25,26)18-23-22-17(29-18)21-16(24)12(9-20)8-14-6-7-15(27-14)28-10-11-2-4-13(19)5-3-11/h2-8H,10H2,1H3,(H,21,22,24)/b12-8-
InChIKeyNLLKQQIEJZNGMR-WQLSENKSSA-N
XLogP4.03
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333596
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
CID 171333578
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912814
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(Z)-3-[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912813
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 170918658

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170910483) is (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(SCc3ccc(Cl)cc3)o2)s1.
What is the InChIKey of (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is NLLKQQIEJZNGMR-WQLSENKSSA-N. The full InChI is InChI=1S/C18H13ClN4O4S3/c1-30(25,26)18-23-22-17(29-18)21-16(24)12(9-20)8-14-6-7-15(27-14)28-10-11-2-4-13(19)5-3-11/h2-8H,10H2,1H3,(H,21,22,24)/b12-8-.
What are the key properties of (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 480.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170910483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).