2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate

C29H26N2O4S2 — CID 58454806

IUPAC2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate
SMILESO=COCCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc3cc(CO)ccc3c2)SC1=S
InChIInChI=1S/C29H26N2O4S2/c32-16-19-4-6-21-15-22(8-7-20(21)12-19)31-25-3-1-2-23(25)24-13-18(5-9-26(24)31)14-27-28(34)30(29(36)37-27)10-11-35-17-33/h4-9,12-15,17,23,25,32H,1-3,10-11,16H2/b27-14+
InChIKeyPODQAJZLMSLABQ-MZJWZYIUSA-N
MW530.67 g/mol
LogP5.49
Rot. Bonds7

About 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate

2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate (PubChem CID 58454806) has the molecular formula C29H26N2O4S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate
PubChem CID58454806
Molecular FormulaC29H26N2O4S2
Molecular Weight530.67 g/mol
Exact Mass530.13
IUPAC Name2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate
SMILESO=COCCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc3cc(CO)ccc3c2)SC1=S
InChIInChI=1S/C29H26N2O4S2/c32-16-19-4-6-21-15-22(8-7-20(21)12-19)31-25-3-1-2-23(25)24-13-18(5-9-26(24)31)14-27-28(34)30(29(36)37-27)10-11-35-17-33/h4-9,12-15,17,23,25,32H,1-3,10-11,16H2/b27-14+
InChIKeyPODQAJZLMSLABQ-MZJWZYIUSA-N
XLogP5.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate?
The IUPAC name of 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate (CID 58454806) is 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate.
What is the SMILES notation for 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate?
The canonical SMILES for 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate is O=COCCN1C(=O)/C(=C\c2ccc3c(c2)C2CCCC2N3c2ccc3cc(CO)ccc3c2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate?
The InChIKey is PODQAJZLMSLABQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C29H26N2O4S2/c32-16-19-4-6-21-15-22(8-7-20(21)12-19)31-25-3-1-2-23(25)24-13-18(5-9-26(24)31)14-27-28(34)30(29(36)37-27)10-11-35-17-33/h4-9,12-15,17,23,25,32H,1-3,10-11,16H2/b27-14+.
What are the key properties of 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate?
2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate has a molecular weight of 530.67 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[6-(hydroxymethyl)naphthalen-2-yl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl formate is sourced from PubChem (CID 58454806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).