(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one

C27H22ClFN4OS2 — CID 58215226

IUPAC(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCc3c(-c4ccc(F)c(Cl)c4)cccc32)CCN1c1ccc(SNc2nccs2)cc1
InChIInChI=1S/C27H22ClFN4OS2/c28-22-16-17(4-9-23(22)29)20-2-1-3-24-21(20)10-13-33(24)25-11-14-32(26(25)34)18-5-7-19(8-6-18)36-31-27-30-12-15-35-27/h1-9,12,15-16,25H,10-11,13-14H2,(H,30,31)/t25-/m0/s1
InChIKeyUREJQRFIOFPADN-VWLOTQADSA-N
MW537.09 g/mol
LogP6.89
Rot. Bonds6

About (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one

(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one (PubChem CID 58215226) has the molecular formula C27H22ClFN4OS2 and a molecular weight of 537.09 g/mol. Its IUPAC name is (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one
PubChem CID58215226
Molecular FormulaC27H22ClFN4OS2
Molecular Weight537.09 g/mol
Exact Mass536.09
IUPAC Name(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCc3c(-c4ccc(F)c(Cl)c4)cccc32)CCN1c1ccc(SNc2nccs2)cc1
InChIInChI=1S/C27H22ClFN4OS2/c28-22-16-17(4-9-23(22)29)20-2-1-3-24-21(20)10-13-33(24)25-11-14-32(26(25)34)18-5-7-19(8-6-18)36-31-27-30-12-15-35-27/h1-9,12,15-16,25H,10-11,13-14H2,(H,30,31)/t25-/m0/s1
InChIKeyUREJQRFIOFPADN-VWLOTQADSA-N
XLogP6.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one (CID 58215226) is (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one is O=C1[C@@H](N2CCc3c(-c4ccc(F)c(Cl)c4)cccc32)CCN1c1ccc(SNc2nccs2)cc1.
What is the InChIKey of (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one?
The InChIKey is UREJQRFIOFPADN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClFN4OS2/c28-22-16-17(4-9-23(22)29)20-2-1-3-24-21(20)10-13-33(24)25-11-14-32(26(25)34)18-5-7-19(8-6-18)36-31-27-30-12-15-35-27/h1-9,12,15-16,25H,10-11,13-14H2,(H,30,31)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one?
(3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one has a molecular weight of 537.09 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3-chloro-4-fluorophenyl)-2,3-dihydroindol-1-yl]-1-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 58215226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).