3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one

C30H26Cl2N2O4S2 — CID 3466955

IUPAC3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(Sc2ccc(C=c3sc(=CC(=O)C(C)(C)C)n(Cc4c(Cl)cccc4Cl)c3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H26Cl2N2O4S2/c1-18-8-11-20(12-9-18)39-25-13-10-19(14-24(25)34(37)38)15-26-29(36)33(17-21-22(31)6-5-7-23(21)32)28(40-26)16-27(35)30(2,3)4/h5-16H,17H2,1-4H3
InChIKeySZACMUMOENSGEP-UHFFFAOYSA-N
MW613.59 g/mol
LogP6.86
Rot. Bonds7

About 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one

3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3466955) has the molecular formula C30H26Cl2N2O4S2 and a molecular weight of 613.59 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID3466955
Molecular FormulaC30H26Cl2N2O4S2
Molecular Weight613.59 g/mol
Exact Mass612.07
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(Sc2ccc(C=c3sc(=CC(=O)C(C)(C)C)n(Cc4c(Cl)cccc4Cl)c3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H26Cl2N2O4S2/c1-18-8-11-20(12-9-18)39-25-13-10-19(14-24(25)34(37)38)15-26-29(36)33(17-21-22(31)6-5-7-23(21)32)28(40-26)16-27(35)30(2,3)4/h5-16H,17H2,1-4H3
InChIKeySZACMUMOENSGEP-UHFFFAOYSA-N
XLogP6.86
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(methylcarbamoyl)acetamide
CID 84583195
5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4125290
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(2-fluorophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 8716152
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98103547
(2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102295
ethyl 2-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 39378619
2-chloro-4-methyl-N-[(5Z)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6078754
(2Z)-2-[(5Z)-3-(furan-2-ylmethyl)-5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2377509
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096911
2-[5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 3494443

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one (CID 3466955) is 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(Sc2ccc(C=c3sc(=CC(=O)C(C)(C)C)n(Cc4c(Cl)cccc4Cl)c3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SZACMUMOENSGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4S2/c1-18-8-11-20(12-9-18)39-25-13-10-19(14-24(25)34(37)38)15-26-29(36)33(17-21-22(31)6-5-7-23(21)32)28(40-26)16-27(35)30(2,3)4/h5-16H,17H2,1-4H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one?
3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 613.59 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3466955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).