[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate

C15H14N4O5S3 — CID 170917237

IUPAC[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OS(C)(=O)=O
InChIInChI=1S/C15H14N4O5S3/c1-23-12-7-9(4-5-11(12)24-27(3,21)22)6-10(8-16)13(20)17-14-18-15(25-2)19-26-14/h4-7H,1-3H3,(H,17,18,19,20)/b10-6-
InChIKeyFCXCYZDLMKTTOJ-POHAHGRESA-N
MW426.50 g/mol
LogP2.15
Rot. Bonds7

About [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate

[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 170917237) has the molecular formula C15H14N4O5S3 and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
PubChem CID170917237
Molecular FormulaC15H14N4O5S3
Molecular Weight426.50 g/mol
Exact Mass426.01
IUPAC Name[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OS(C)(=O)=O
InChIInChI=1S/C15H14N4O5S3/c1-23-12-7-9(4-5-11(12)24-27(3,21)22)6-10(8-16)13(20)17-14-18-15(25-2)19-26-14/h4-7H,1-3H3,(H,17,18,19,20)/b10-6-
InChIKeyFCXCYZDLMKTTOJ-POHAHGRESA-N
XLogP2.15
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.15
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915907
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
(Z)-2-cyano-3-[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916772
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331916
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171332310
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331898
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917075
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331986
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332138
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917166
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate (CID 170917237) is [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate is COc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is FCXCYZDLMKTTOJ-POHAHGRESA-N. The full InChI is InChI=1S/C15H14N4O5S3/c1-23-12-7-9(4-5-11(12)24-27(3,21)22)6-10(8-16)13(20)17-14-18-15(25-2)19-26-14/h4-7H,1-3H3,(H,17,18,19,20)/b10-6-.
What are the key properties of [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate?
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 426.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 170917237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).