5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NO3S2 — CID 172654120

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Cc3ccc4c(c3)OCCO4)SC2=S)cc1
InChIInChI=1S/C19H17NO3S2/c1-12-2-5-14(6-3-12)20-18(21)17(25-19(20)24)11-13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyORNHXNSNAZANTE-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.74
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 172654120) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID172654120
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Cc3ccc4c(c3)OCCO4)SC2=S)cc1
InChIInChI=1S/C19H17NO3S2/c1-12-2-5-14(6-3-12)20-18(21)17(25-19(20)24)11-13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyORNHXNSNAZANTE-UHFFFAOYSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654118
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
5-(anilinomethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23733002
5-[(4-chlorophenyl)methyl]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 43844984
(5R)-3-phenyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 2463018
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
CID 110363964
(3S,4S)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)azetidin-2-one
CID 124503796
(5S)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 126149236
5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642922
2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 4516863
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[(4-fluorophenyl)methylimino]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 130202325
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 172654120) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(Cc3ccc4c(c3)OCCO4)SC2=S)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ORNHXNSNAZANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-12-2-5-14(6-3-12)20-18(21)17(25-19(20)24)11-13-4-7-15-16(10-13)23-9-8-22-15/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 172654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).