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

C35H45N3O2S2 — CID 89491487

IUPAC(5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCCCN3CCCCC3)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)[nH]2)c1
InChIInChI=1S/C35H45N3O2S2/c1-40-29-11-8-10-25(20-29)30-21-26(9-4-2-5-12-37-13-6-3-7-14-37)31(36-30)22-32-34(39)38(35(41)42-32)33-27-16-23-15-24(18-27)19-28(33)17-23/h8,10-11,20-24,27-28,33,36H,2-7,9,12-19H2,1H3/b32-22-
InChIKeyMOJBJYCWANFNTC-JDCMOKTRSA-N
MW603.90 g/mol
LogP7.91
Rot. Bonds10

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

(5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491487) has the molecular formula C35H45N3O2S2 and a molecular weight of 603.90 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89491487
Molecular FormulaC35H45N3O2S2
Molecular Weight603.90 g/mol
Exact Mass603.30
IUPAC Name(5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCCCN3CCCCC3)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)[nH]2)c1
InChIInChI=1S/C35H45N3O2S2/c1-40-29-11-8-10-25(20-29)30-21-26(9-4-2-5-12-37-13-6-3-7-14-37)31(36-30)22-32-34(39)38(35(41)42-32)33-27-16-23-15-24(18-27)19-28(33)17-23/h8,10-11,20-24,27-28,33,36H,2-7,9,12-19H2,1H3/b32-22-
InChIKeyMOJBJYCWANFNTC-JDCMOKTRSA-N
XLogP7.91
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.90
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491487) is (5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCN3CCCCC3)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)[nH]2)c1.
What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MOJBJYCWANFNTC-JDCMOKTRSA-N. The full InChI is InChI=1S/C35H45N3O2S2/c1-40-29-11-8-10-25(20-29)30-21-26(9-4-2-5-12-37-13-6-3-7-14-37)31(36-30)22-32-34(39)38(35(41)42-32)33-27-16-23-15-24(18-27)19-28(33)17-23/h8,10-11,20-24,27-28,33,36H,2-7,9,12-19H2,1H3/b32-22-.
What are the key properties of (5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 603.90 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-adamantyl)-5-[[5-(3-methoxyphenyl)-3-(5-piperidin-1-ylpentyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).