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

C27H24ClN3O3S2 — CID 90448784

IUPAC2-(2-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)Cc4ccccc4Cl)sc3C)ccc21
InChIInChI=1S/C27H24ClN3O3S2/c1-17-7-3-6-10-24(17)36(33,34)31-14-13-20-15-21(11-12-23(20)31)26-18(2)35-27(30-26)29-25(32)16-19-8-4-5-9-22(19)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,30,32)
InChIKeyDRUXPSVHMQXEAY-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.01
Rot. Bonds6

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

2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90448784) has the molecular formula C27H24ClN3O3S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID90448784
Molecular FormulaC27H24ClN3O3S2
Molecular Weight538.09 g/mol
Exact Mass537.09
IUPAC Name2-(2-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)Cc4ccccc4Cl)sc3C)ccc21
InChIInChI=1S/C27H24ClN3O3S2/c1-17-7-3-6-10-24(17)36(33,34)31-14-13-20-15-21(11-12-23(20)31)26-18(2)35-27(30-26)29-25(32)16-19-8-4-5-9-22(19)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,30,32)
InChIKeyDRUXPSVHMQXEAY-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-(2-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-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 90448784) is 2-(2-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-(2-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-(2-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)Cc4ccccc4Cl)sc3C)ccc21.
What is the InChIKey of 2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DRUXPSVHMQXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S2/c1-17-7-3-6-10-24(17)36(33,34)31-14-13-20-15-21(11-12-23(20)31)26-18(2)35-27(30-26)29-25(32)16-19-8-4-5-9-22(19)28/h3-12,15H,13-14,16H2,1-2H3,(H,29,30,32).
What are the key properties of 2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
2-(2-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-(2-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 90448784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).