2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

C28H27N3O3S3 — CID 177483057

IUPAC2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=C2/S/C(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)CN2CC(=O)O)SC1=S
InChIInChI=1S/C28H27N3O3S3/c1-2-30-26(34)25(37-28(30)35)27-29(16-24(32)33)15-19(36-27)13-17-11-12-23-21(14-17)20-9-6-10-22(20)31(23)18-7-4-3-5-8-18/h3-5,7-8,11-14,20,22H,2,6,9-10,15-16H2,1H3,(H,32,33)/b19-13+,27-25-
InChIKeyDOTDFGFUJIPCBB-KUSUNDPQSA-N
MW549.74 g/mol
LogP6.00
Rot. Bonds5

About 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 177483057) has the molecular formula C28H27N3O3S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID177483057
Molecular FormulaC28H27N3O3S3
Molecular Weight549.74 g/mol
Exact Mass549.12
IUPAC Name2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=C2/S/C(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)CN2CC(=O)O)SC1=S
InChIInChI=1S/C28H27N3O3S3/c1-2-30-26(34)25(37-28(30)35)27-29(16-24(32)33)15-19(36-27)13-17-11-12-23-21(14-17)20-9-6-10-22(20)31(23)18-7-4-3-5-8-18/h3-5,7-8,11-14,20,22H,2,6,9-10,15-16H2,1H3,(H,32,33)/b19-13+,27-25-
InChIKeyDOTDFGFUJIPCBB-KUSUNDPQSA-N
XLogP6.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 177483057) is 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=O)/C(=C2/S/C(=C/c3ccc4c(c3)C3CCCC3N4c3ccccc3)CN2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DOTDFGFUJIPCBB-KUSUNDPQSA-N. The full InChI is InChI=1S/C28H27N3O3S3/c1-2-30-26(34)25(37-28(30)35)27-29(16-24(32)33)15-19(36-27)13-17-11-12-23-21(14-17)20-9-6-10-22(20)31(23)18-7-4-3-5-8-18/h3-5,7-8,11-14,20,22H,2,6,9-10,15-16H2,1H3,(H,32,33)/b19-13+,27-25-.
What are the key properties of 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 549.74 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 177483057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).