[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

C19H13ClN4O4S2 — CID 171331844

IUPAC[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
SMILESCCSc1nsc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccco3)c(Cl)c2)n1
InChIInChI=1S/C19H13ClN4O4S2/c1-2-29-19-23-18(30-24-19)22-16(25)12(10-21)8-11-5-6-14(13(20)9-11)28-17(26)15-4-3-7-27-15/h3-9H,2H2,1H3,(H,22,23,24,25)
InChIKeyVABHJTWEPHAJRC-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.66
Rot. Bonds7

About [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate

[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (PubChem CID 171331844) has the molecular formula C19H13ClN4O4S2 and a molecular weight of 460.92 g/mol. Its IUPAC name is [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
PubChem CID171331844
Molecular FormulaC19H13ClN4O4S2
Molecular Weight460.92 g/mol
Exact Mass460.01
IUPAC Name[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
SMILESCCSc1nsc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccco3)c(Cl)c2)n1
InChIInChI=1S/C19H13ClN4O4S2/c1-2-29-19-23-18(30-24-19)22-16(25)12(10-21)8-11-5-6-14(13(20)9-11)28-17(26)15-4-3-7-27-15/h3-9H,2H2,1H3,(H,22,23,24,25)
InChIKeyVABHJTWEPHAJRC-UHFFFAOYSA-N
XLogP4.66
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.66
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170915918
[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 171331955
[4-[(Z)-2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170916839
[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 170910899
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]prop-2-enamide
CID 170918619
(Z)-3-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917156
[4-[(E)-2-cyano-3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 6176374
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
[2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
CID 171331884
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate (CID 171331844) is [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is CCSc1nsc(NC(=O)C(C#N)=Cc2ccc(OC(=O)c3ccco3)c(Cl)c2)n1.
What is the InChIKey of [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
The InChIKey is VABHJTWEPHAJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4S2/c1-2-29-19-23-18(30-24-19)22-16(25)12(10-21)8-11-5-6-14(13(20)9-11)28-17(26)15-4-3-7-27-15/h3-9H,2H2,1H3,(H,22,23,24,25).
What are the key properties of [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate?
[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 171331844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).