(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N2O2S2 — CID 91690912

IUPAC(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)c(C)n1C1CC1
InChIInChI=1S/C18H22N2O2S2/c1-11-8-13(12(2)20(11)14-5-6-14)9-16-17(21)19(18(23)24-16)10-15-4-3-7-22-15/h8-9,14-15H,3-7,10H2,1-2H3/b16-9+
InChIKeyKRDXVUARSJZPOX-CXUHLZMHSA-N
MW362.52 g/mol
LogP3.82
Rot. Bonds4

About (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91690912) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID91690912
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)c(C)n1C1CC1
InChIInChI=1S/C18H22N2O2S2/c1-11-8-13(12(2)20(11)14-5-6-14)9-16-17(21)19(18(23)24-16)10-15-4-3-7-22-15/h8-9,14-15H,3-7,10H2,1-2H3/b16-9+
InChIKeyKRDXVUARSJZPOX-CXUHLZMHSA-N
XLogP3.82
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 7320210
(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126144121
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090364
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086251
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91690912) is (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)c(C)n1C1CC1.
What is the InChIKey of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KRDXVUARSJZPOX-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-11-8-13(12(2)20(11)14-5-6-14)9-16-17(21)19(18(23)24-16)10-15-4-3-7-22-15/h8-9,14-15H,3-7,10H2,1-2H3/b16-9+.
What are the key properties of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91690912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).