2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

C27H24ClN3O3S2 — CID 90448737

IUPAC2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(Cl)c4)sc3C)ccc21
InChIInChI=1S/C27H24ClN3O3S2/c1-17-6-3-4-9-24(17)36(33,34)31-13-12-20-16-21(10-11-23(20)31)26-18(2)35-27(30-26)29-25(32)15-19-7-5-8-22(28)14-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,30,32)
InChIKeyLLSNKBPDIUNWCF-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.01
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90448737) has the molecular formula C27H24ClN3O3S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID90448737
Molecular FormulaC27H24ClN3O3S2
Molecular Weight538.09 g/mol
Exact Mass537.09
IUPAC Name2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(Cl)c4)sc3C)ccc21
InChIInChI=1S/C27H24ClN3O3S2/c1-17-6-3-4-9-24(17)36(33,34)31-13-12-20-16-21(10-11-23(20)31)26-18(2)35-27(30-26)29-25(32)15-19-7-5-8-22(28)14-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,30,32)
InChIKeyLLSNKBPDIUNWCF-UHFFFAOYSA-N
XLogP6.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 90448737) is 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is Cc1ccccc1S(=O)(=O)N1CCc2cc(-c3nc(NC(=O)Cc4cccc(Cl)c4)sc3C)ccc21.
What is the InChIKey of 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is LLSNKBPDIUNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S2/c1-17-6-3-4-9-24(17)36(33,34)31-13-12-20-16-21(10-11-23(20)31)26-18(2)35-27(30-26)29-25(32)15-19-7-5-8-22(28)14-19/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,30,32).
What are the key properties of 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 538.09 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 90448737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).