(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C20H18ClN5O4S2 — CID 170910173

IUPAC(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C
InChIInChI=1S/C20H18ClN5O4S2/c1-11-7-13(12(2)26(11)16-9-15(21)5-6-17(16)30-3)8-14(10-22)18(27)23-19-24-20(25-31-19)32(4,28)29/h5-9H,1-4H3,(H,23,24,25,27)/b14-8-
InChIKeyGALIGXPSWPWZGE-ZSOIEALJSA-N
MW491.98 g/mol
LogP3.56
Rot. Bonds6

About (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170910173) has the molecular formula C20H18ClN5O4S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170910173
Molecular FormulaC20H18ClN5O4S2
Molecular Weight491.98 g/mol
Exact Mass491.05
IUPAC Name(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C
InChIInChI=1S/C20H18ClN5O4S2/c1-11-7-13(12(2)26(11)16-9-15(21)5-6-17(16)30-3)8-14(10-22)18(27)23-19-24-20(25-31-19)32(4,28)29/h5-9H,1-4H3,(H,23,24,25,27)/b14-8-
InChIKeyGALIGXPSWPWZGE-ZSOIEALJSA-N
XLogP3.56
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332283
(Z)-2-cyano-3-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910465
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332452
2-cyano-3-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332436
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171333217
2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332628
3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332246
2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332122
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170910173) is (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1ccc(Cl)cc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C.
What is the InChIKey of (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is GALIGXPSWPWZGE-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H18ClN5O4S2/c1-11-7-13(12(2)26(11)16-9-15(21)5-6-17(16)30-3)8-14(10-22)18(27)23-19-24-20(25-31-19)32(4,28)29/h5-9H,1-4H3,(H,23,24,25,27)/b14-8-.
What are the key properties of (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 491.98 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170910173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).