3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C20H13N2O3S2- — CID 2023109

IUPAC3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCn1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14N2O3S2/c1-21-11-13(15-7-2-3-8-16(15)21)10-17-18(23)22(20(26)27-17)14-6-4-5-12(9-14)19(24)25/h2-11H,1H3,(H,24,25)/p-1/b17-10-
InChIKeyAQIOIKMQRBUQNP-YVLHZVERSA-M
MW393.47 g/mol
LogP2.95
Rot. Bonds3

About 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 2023109) has the molecular formula C20H13N2O3S2- and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID2023109
Molecular FormulaC20H13N2O3S2-
Molecular Weight393.47 g/mol
Exact Mass393.04
IUPAC Name3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCn1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21
InChIInChI=1S/C20H14N2O3S2/c1-21-11-13(15-7-2-3-8-16(15)21)10-17-18(23)22(20(26)27-17)14-6-4-5-12(9-14)19(24)25/h2-11H,1H3,(H,24,25)/p-1/b17-10-
InChIKeyAQIOIKMQRBUQNP-YVLHZVERSA-M
XLogP2.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.95
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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Related Compounds

3-(3-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127099
3-[(5Z)-5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2202083
2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18880414
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 4133388
3-(4-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4298992
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341020
3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2863832
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498688
3-[(5E)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7318027
3-(3-hydroxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4753331
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 2023109) is 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is Cn1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21.
What is the InChIKey of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is AQIOIKMQRBUQNP-YVLHZVERSA-M. The full InChI is InChI=1S/C20H14N2O3S2/c1-21-11-13(15-7-2-3-8-16(15)21)10-17-18(23)22(20(26)27-17)14-6-4-5-12(9-14)19(24)25/h2-11H,1H3,(H,24,25)/p-1/b17-10-.
What are the key properties of 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 393.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 2023109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).