(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H40N4O2S2 — CID 89485381

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)[nH]2)c1
InChIInChI=1S/C31H40N4O2S2/c1-37-25-8-5-7-22(18-25)26-19-23(6-3-2-4-13-34-14-11-32-12-15-34)27(33-26)20-29-30(36)35(31(38)39-29)28-17-21-9-10-24(28)16-21/h5,7-8,18-21,24,28,32-33H,2-4,6,9-17H2,1H3/b29-20-
InChIKeyZXBRGWOQMKULOV-BRPDVVIDSA-N
MW564.82 g/mol
LogP5.70
Rot. Bonds10

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485381) has the molecular formula C31H40N4O2S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89485381
Molecular FormulaC31H40N4O2S2
Molecular Weight564.82 g/mol
Exact Mass564.26
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)[nH]2)c1
InChIInChI=1S/C31H40N4O2S2/c1-37-25-8-5-7-22(18-25)26-19-23(6-3-2-4-13-34-14-11-32-12-15-34)27(33-26)20-29-30(36)35(31(38)39-29)28-17-21-9-10-24(28)16-21/h5,7-8,18-21,24,28,32-33H,2-4,6,9-17H2,1H3/b29-20-
InChIKeyZXBRGWOQMKULOV-BRPDVVIDSA-N
XLogP5.70
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485381) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)[nH]2)c1.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZXBRGWOQMKULOV-BRPDVVIDSA-N. The full InChI is InChI=1S/C31H40N4O2S2/c1-37-25-8-5-7-22(18-25)26-19-23(6-3-2-4-13-34-14-11-32-12-15-34)27(33-26)20-29-30(36)35(31(38)39-29)28-17-21-9-10-24(28)16-21/h5,7-8,18-21,24,28,32-33H,2-4,6,9-17H2,1H3/b29-20-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 564.82 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperazin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).