5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C19H14Cl2N4O3S2 — CID 129235672

IUPAC5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1nc(N(Cc2cccc(Cl)c2)c2ccc(C#N)cc2)sc1Cl
InChIInChI=1S/C19H14Cl2N4O3S2/c1-30(27,28)24-18(26)16-17(21)29-19(23-16)25(11-13-3-2-4-14(20)9-13)15-7-5-12(10-22)6-8-15/h2-9H,11H2,1H3,(H,24,26)
InChIKeyDYDQTWUUPZXTQS-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.35
Rot. Bonds6

About 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235672) has the molecular formula C19H14Cl2N4O3S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235672
Molecular FormulaC19H14Cl2N4O3S2
Molecular Weight481.39 g/mol
Exact Mass479.99
IUPAC Name5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)NC(=O)c1nc(N(Cc2cccc(Cl)c2)c2ccc(C#N)cc2)sc1Cl
InChIInChI=1S/C19H14Cl2N4O3S2/c1-30(27,28)24-18(26)16-17(21)29-19(23-16)25(11-13-3-2-4-14(20)9-13)15-7-5-12(10-22)6-8-15/h2-9H,11H2,1H3,(H,24,26)
InChIKeyDYDQTWUUPZXTQS-UHFFFAOYSA-N
XLogP4.35
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235681
5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235667
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235481
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062
2-[N-[(4-bromo-2-chlorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 135354042
2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235781
2-[4-cyano-N-[(3-hydroxy-2-pyridinyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235782

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235672) is 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is CS(=O)(=O)NC(=O)c1nc(N(Cc2cccc(Cl)c2)c2ccc(C#N)cc2)sc1Cl.
What is the InChIKey of 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is DYDQTWUUPZXTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3S2/c1-30(27,28)24-18(26)16-17(21)29-19(23-16)25(11-13-3-2-4-14(20)9-13)15-7-5-12(10-22)6-8-15/h2-9H,11H2,1H3,(H,24,26).
What are the key properties of 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 481.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).