2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

C20H16F2N2OS2 — CID 18280412

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2ccc(F)cc2F)cs1
InChIInChI=1S/C20H16F2N2OS2/c1-12-23-17(10-26-12)13-2-4-18-14(8-13)6-7-24(18)20(25)11-27-19-5-3-15(21)9-16(19)22/h2-5,8-10H,6-7,11H2,1H3
InChIKeyBPDBALKKYNYGGJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.08
Rot. Bonds4

About 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone

2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 18280412) has the molecular formula C20H16F2N2OS2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID18280412
Molecular FormulaC20H16F2N2OS2
Molecular Weight402.49 g/mol
Exact Mass402.07
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2ccc(F)cc2F)cs1
InChIInChI=1S/C20H16F2N2OS2/c1-12-23-17(10-26-12)13-2-4-18-14(8-13)6-7-24(18)20(25)11-27-19-5-3-15(21)9-16(19)22/h2-5,8-10H,6-7,11H2,1H3
InChIKeyBPDBALKKYNYGGJ-UHFFFAOYSA-N
XLogP5.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone (CID 18280412) is 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is Cc1nc(-c2ccc3c(c2)CCN3C(=O)CSc2ccc(F)cc2F)cs1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is BPDBALKKYNYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS2/c1-12-23-17(10-26-12)13-2-4-18-14(8-13)6-7-24(18)20(25)11-27-19-5-3-15(21)9-16(19)22/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 402.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 18280412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).