carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate

C24H19ClN2O6S2 — CID 158212435

About carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate

carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate (PubChem CID 158212435) has the molecular formula C24H19ClN2O6S2 and a molecular weight of 531.01 g/mol. Its IUPAC name is carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

• Compound Name: carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
• PubChem CID: 158212435
• Molecular Formula: C24H19ClN2O6S2
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.04
• IUPAC Name: carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
• SMILES: CCN1C(=O)/C(=C2/C(=O)N(CC(=O)OCc3cccc(C)c3)c3ccc(Cl)cc32)SC1=S.O=C=O
• InChI: InChI=1S/C23H19ClN2O4S2.CO2/c1-3-25-22(29)20(32-23(25)31)19-16-10-15(24)7-8-17(16)26(21(19)28)11-18(27)30-12-14-6-4-5-13(2)9-14;2-1-3/h4-10H,3,11-12H2,1-2H3;/b20-19-
• InChIKey: GCFXDUJKWNPIQL-BLTQDSCZSA-N
• XLogP: 3.75
• TPSA: 101.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?

The IUPAC name of carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate (CID 158212435) is carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate.

What is the SMILES notation for carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?

The canonical SMILES for carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate is CCN1C(=O)/C(=C2/C(=O)N(CC(=O)OCc3cccc(C)c3)c3ccc(Cl)cc32)SC1=S.O=C=O.

What is the InChIKey of carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?

The InChIKey is GCFXDUJKWNPIQL-BLTQDSCZSA-N. The full InChI is InChI=1S/C23H19ClN2O4S2.CO2/c1-3-25-22(29)20(32-23(25)31)19-16-10-15(24)7-8-17(16)26(21(19)28)11-18(27)30-12-14-6-4-5-13(2)9-14;2-1-3/h4-10H,3,11-12H2,1-2H3;/b20-19-;.

What are the key properties of carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?

carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 531.01 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 158212435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).