(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H13ClN2O2S2 — CID 2130061

IUPAC(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21
InChIInChI=1S/C19H13ClN2O2S2/c1-21-14-9-5-3-7-12(14)15(17(21)23)16-18(24)22(19(25)26-16)10-11-6-2-4-8-13(11)20/h2-9H,10H2,1H3/b16-15+
InChIKeyVPVBBAIPNSSCGZ-FOCLMDBBSA-N
MW400.91 g/mol
LogP4.09
Rot. Bonds2

About (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2130061) has the molecular formula C19H13ClN2O2S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2130061
Molecular FormulaC19H13ClN2O2S2
Molecular Weight400.91 g/mol
Exact Mass400.01
IUPAC Name(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21
InChIInChI=1S/C19H13ClN2O2S2/c1-21-14-9-5-3-7-12(14)15(17(21)23)16-18(24)22(19(25)26-16)10-11-6-2-4-8-13(11)20/h2-9H,10H2,1H3/b16-15+
InChIKeyVPVBBAIPNSSCGZ-FOCLMDBBSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3855090
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2130912
methyl 6-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195872
N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3869774
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3135104
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
5-(1-methyl-2-oxoindol-3-ylidene)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350406
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211
5-(1-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2130061) is (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VPVBBAIPNSSCGZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H13ClN2O2S2/c1-21-14-9-5-3-7-12(14)15(17(21)23)16-18(24)22(19(25)26-16)10-11-6-2-4-8-13(11)20/h2-9H,10H2,1H3/b16-15+.
What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.91 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chlorophenyl)methyl]-5-(1-methyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2130061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).