(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one

C18H23NO2S2 — CID 7668349

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
SMILESCc1ccc(SCCN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO2S2/c1-13-5-7-14(8-6-13)22-10-9-19-16(21)12-23-17(19)11-15(20)18(2,3)4/h5-8,11H,9-10,12H2,1-4H3/b17-11-
InChIKeyCOIMSKHSVLQAPY-BOPFTXTBSA-N
MW349.52 g/mol
LogP4.12
Rot. Bonds5

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one (PubChem CID 7668349) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
PubChem CID7668349
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
SMILESCc1ccc(SCCN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO2S2/c1-13-5-7-14(8-6-13)22-10-9-19-16(21)12-23-17(19)11-15(20)18(2,3)4/h5-8,11H,9-10,12H2,1-4H3/b17-11-
InChIKeyCOIMSKHSVLQAPY-BOPFTXTBSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 26029099
(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 7667957
ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8948528
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 26567149
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7668021
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 7668117
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,3-thiazolidin-4-one
CID 7668371
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7667991
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668038
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 26029098
ethyl (2Z)-2-[3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 17464071

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one (CID 7668349) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one is Cc1ccc(SCCN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one?
The InChIKey is COIMSKHSVLQAPY-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-13-5-7-14(8-6-13)22-10-9-19-16(21)12-23-17(19)11-15(20)18(2,3)4/h5-8,11H,9-10,12H2,1-4H3/b17-11-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one has a molecular weight of 349.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7668349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).