(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C34H42ClN3OS2 — CID 89491583

IUPAC(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCCCC2)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H42ClN3OS2/c35-28-10-8-24(9-11-28)29-20-25(7-3-1-4-12-37-13-5-2-6-14-37)30(36-29)21-31-33(39)38(34(40)41-31)32-26-16-22-15-23(18-26)19-27(32)17-22/h8-11,20-23,26-27,32,36H,1-7,12-19H2/b31-21-
InChIKeyHJNFZDMGVWDMCR-YQYKVWLJSA-N
MW608.32 g/mol
LogP8.56
Rot. Bonds9

About (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491583) has the molecular formula C34H42ClN3OS2 and a molecular weight of 608.32 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89491583
Molecular FormulaC34H42ClN3OS2
Molecular Weight608.32 g/mol
Exact Mass607.25
IUPAC Name(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCCCC2)SC(=S)N1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H42ClN3OS2/c35-28-10-8-24(9-11-28)29-20-25(7-3-1-4-12-37-13-5-2-6-14-37)30(36-29)21-31-33(39)38(34(40)41-31)32-26-16-22-15-23(18-26)19-27(32)17-22/h8-11,20-23,26-27,32,36H,1-7,12-19H2/b31-21-
InChIKeyHJNFZDMGVWDMCR-YQYKVWLJSA-N
XLogP8.56
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.32
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491583) is (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2[nH]c(-c3ccc(Cl)cc3)cc2CCCCCN2CCCCC2)SC(=S)N1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HJNFZDMGVWDMCR-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H42ClN3OS2/c35-28-10-8-24(9-11-28)29-20-25(7-3-1-4-12-37-13-5-2-6-14-37)30(36-29)21-31-33(39)38(34(40)41-31)32-26-16-22-15-23(18-26)19-27(32)17-22/h8-11,20-23,26-27,32,36H,1-7,12-19H2/b31-21-.
What are the key properties of (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.32 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-adamantyl)-5-[[5-(4-chlorophenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).