(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

C19H15Cl2N5O3S2 — CID 170910465

IUPAC(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N5O3S2/c1-10-6-12(11(2)26(10)16-5-4-14(20)8-15(16)21)7-13(9-22)17(27)23-18-24-19(25-30-18)31(3,28)29/h4-8H,1-3H3,(H,23,24,25,27)/b13-7-
InChIKeyTXAONNHQVYRTPZ-QPEQYQDCSA-N
MW496.40 g/mol
LogP4.20
Rot. Bonds5

About (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

(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 (PubChem CID 170910465) has the molecular formula C19H15Cl2N5O3S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170910465
Molecular FormulaC19H15Cl2N5O3S2
Molecular Weight496.40 g/mol
Exact Mass495.00
IUPAC Name(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
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N5O3S2/c1-10-6-12(11(2)26(10)16-5-4-14(20)8-15(16)21)7-13(9-22)17(27)23-18-24-19(25-30-18)31(3,28)29/h4-8H,1-3H3,(H,23,24,25,27)/b13-7-
InChIKeyTXAONNHQVYRTPZ-QPEQYQDCSA-N
XLogP4.20
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-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
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
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
(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
(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
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
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
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332625
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
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-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)-2-cyano-3-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c(C)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (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?
The InChIKey is TXAONNHQVYRTPZ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3S2/c1-10-6-12(11(2)26(10)16-5-4-14(20)8-15(16)21)7-13(9-22)17(27)23-18-24-19(25-30-18)31(3,28)29/h4-8H,1-3H3,(H,23,24,25,27)/b13-7-.
What are the key properties of (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?
(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 has a molecular weight of 496.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170910465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).