(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine

C33H36N4S2 — CID 160552457

IUPAC(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine
SMILESC1=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CSCN5)C4)c4c3C3(CCCC3)CC4)cc2)CC([C@H]2NCCS2)=N1
InChIInChI=1S/C33H36N4S2/c1-2-11-33(10-1)12-9-27-25(24-16-28(35-18-24)30-19-38-20-37-30)7-8-26(31(27)33)22-5-3-21(4-6-22)23-15-29(36-17-23)32-34-13-14-39-32/h3-8,17-18,30,32,34,37H,1-2,9-16,19-20H2/t30-,32-/m0/s1
InChIKeyAASKARRQUSVEOQ-CDZUIXILSA-N
MW552.81 g/mol
LogP6.81
Rot. Bonds5

About (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine

(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine (PubChem CID 160552457) has the molecular formula C33H36N4S2 and a molecular weight of 552.81 g/mol. Its IUPAC name is (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine
PubChem CID160552457
Molecular FormulaC33H36N4S2
Molecular Weight552.81 g/mol
Exact Mass552.24
IUPAC Name(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine
SMILESC1=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CSCN5)C4)c4c3C3(CCCC3)CC4)cc2)CC([C@H]2NCCS2)=N1
InChIInChI=1S/C33H36N4S2/c1-2-11-33(10-1)12-9-27-25(24-16-28(35-18-24)30-19-38-20-37-30)7-8-26(31(27)33)22-5-3-21(4-6-22)23-15-29(36-17-23)32-34-13-14-39-32/h3-8,17-18,30,32,34,37H,1-2,9-16,19-20H2/t30-,32-/m0/s1
InChIKeyAASKARRQUSVEOQ-CDZUIXILSA-N
XLogP6.81
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine?
The IUPAC name of (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine (CID 160552457) is (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine?
The canonical SMILES for (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine is C1=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CSCN5)C4)c4c3C3(CCCC3)CC4)cc2)CC([C@H]2NCCS2)=N1.
What is the InChIKey of (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine?
The InChIKey is AASKARRQUSVEOQ-CDZUIXILSA-N. The full InChI is InChI=1S/C33H36N4S2/c1-2-11-33(10-1)12-9-27-25(24-16-28(35-18-24)30-19-38-20-37-30)7-8-26(31(27)33)22-5-3-21(4-6-22)23-15-29(36-17-23)32-34-13-14-39-32/h3-8,17-18,30,32,34,37H,1-2,9-16,19-20H2/t30-,32-/m0/s1.
What are the key properties of (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine?
(2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine has a molecular weight of 552.81 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[7-[2-[(4R)-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine is sourced from PubChem (CID 160552457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).