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

C23H19ClN2O4S2 — CID 140861325

IUPAC(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)OCc3cccc(C)c3)c3ccc(Cl)cc32)SC1=S
InChIInChI=1S/C23H19ClN2O4S2/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/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyMBCUIHHEKNYHSK-VXPUYCOJSA-N
MW487.00 g/mol
LogP4.33
Rot. Bonds5

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

(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 140861325) has the molecular formula C23H19ClN2O4S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is (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(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 CID140861325
Molecular FormulaC23H19ClN2O4S2
Molecular Weight487.00 g/mol
Exact Mass486.05
IUPAC Name(3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
SMILESCCN1C(=O)/C(=C2/C(=O)N(CC(=O)OCc3cccc(C)c3)c3ccc(Cl)cc32)SC1=S
InChIInChI=1S/C23H19ClN2O4S2/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/h4-10H,3,11-12H2,1-2H3/b20-19-
InChIKeyMBCUIHHEKNYHSK-VXPUYCOJSA-N
XLogP4.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (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 (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 140861325) is (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 (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 (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.
What is the InChIKey of (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 MBCUIHHEKNYHSK-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H19ClN2O4S2/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/h4-10H,3,11-12H2,1-2H3/b20-19-.
What are the key properties of (3-methylphenyl)methyl 2-[(3Z)-5-chloro-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?
(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 487.00 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 140861325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).