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

C31H36ClN3OS2 — CID 144711601

IUPAC2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
SMILESCC.CC.Cc1ccccc1SN1CCc2cc(-c3nc(NC(=O)Cc4ccc(Cl)cc4)sc3C)ccc21
InChIInChI=1S/C27H24ClN3OS2.2C2H6/c1-17-5-3-4-6-24(17)34-31-14-13-20-16-21(9-12-23(20)31)26-18(2)33-27(30-26)29-25(32)15-19-7-10-22(28)11-8-19;2*1-2/h3-12,16H,13-15H2,1-2H3,(H,29,30,32);2*1-2H3
InChIKeyXPXMEEXNQBNDFJ-UHFFFAOYSA-N
MW566.24 g/mol
LogP9.38
Rot. Bonds6

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

2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane (PubChem CID 144711601) has the molecular formula C31H36ClN3OS2 and a molecular weight of 566.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
PubChem CID144711601
Molecular FormulaC31H36ClN3OS2
Molecular Weight566.24 g/mol
Exact Mass565.20
IUPAC Name2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
SMILESCC.CC.Cc1ccccc1SN1CCc2cc(-c3nc(NC(=O)Cc4ccc(Cl)cc4)sc3C)ccc21
InChIInChI=1S/C27H24ClN3OS2.2C2H6/c1-17-5-3-4-6-24(17)34-31-14-13-20-16-21(9-12-23(20)31)26-18(2)33-27(30-26)29-25(32)15-19-7-10-22(28)11-8-19;2*1-2/h3-12,16H,13-15H2,1-2H3,(H,29,30,32);2*1-2H3
InChIKeyXPXMEEXNQBNDFJ-UHFFFAOYSA-N
XLogP9.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.24
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[5-methyl-4-[1-(2-methylphenyl)sulfinyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 144711757
2-(2-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfinyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 144711770
N-[5-methyl-4-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyridin-4-ylacetamide
CID 90448764
N-[4-[1-(cyclopropylmethyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 123376871
2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-propan-2-ylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448779
2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
CID 170705276
2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448768
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1451028
1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CID 2064413
2-(4-methoxyphenyl)-N-[5-methyl-4-[2-methyl-1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448485
3-chloro-N-[5-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 1458926

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane (CID 144711601) is 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane is CC.CC.Cc1ccccc1SN1CCc2cc(-c3nc(NC(=O)Cc4ccc(Cl)cc4)sc3C)ccc21.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane?
The InChIKey is XPXMEEXNQBNDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3OS2.2C2H6/c1-17-5-3-4-6-24(17)34-31-14-13-20-16-21(9-12-23(20)31)26-18(2)33-27(30-26)29-25(32)15-19-7-10-22(28)11-8-19;2*1-2/h3-12,16H,13-15H2,1-2H3,(H,29,30,32);2*1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane?
2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane has a molecular weight of 566.24 g/mol, XLogP of 9.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane is sourced from PubChem (CID 144711601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).