3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C13H11N3O2S2 — CID 1328612

IUPAC3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2c1N(C)C(=O)C2=C1SC(=S)N(N)C1=O
InChIInChI=1S/C13H11N3O2S2/c1-6-4-3-5-7-8(11(17)15(2)9(6)7)10-12(18)16(14)13(19)20-10/h3-5H,14H2,1-2H3
InChIKeyOTVHZNYTJZWFCN-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.42
Rot. Bonds

About 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328612) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328612
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2c1N(C)C(=O)C2=C1SC(=S)N(N)C1=O
InChIInChI=1S/C13H11N3O2S2/c1-6-4-3-5-7-8(11(17)15(2)9(6)7)10-12(18)16(14)13(19)20-10/h3-5H,14H2,1-2H3
InChIKeyOTVHZNYTJZWFCN-UHFFFAOYSA-N
XLogP1.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982
5-(1-methyl-2-oxoindol-3-ylidene)-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350406
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934505
(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3135104
ethyl 2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 5499475
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
methyl 2-[(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 18841241
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048326
N-(3,4-dimethylphenyl)-2-[3-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 3588848
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328612) is 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2c1N(C)C(=O)C2=C1SC(=S)N(N)C1=O.
What is the InChIKey of 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OTVHZNYTJZWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-6-4-3-5-7-8(11(17)15(2)9(6)7)10-12(18)16(14)13(19)20-10/h3-5H,14H2,1-2H3.
What are the key properties of 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 305.38 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).