3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid

C16H14N2O4S2 — CID 137091562

IUPAC3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid
SMILESCCn1c(O)c(C=C2C(C(=O)O)=Nc3cc(OC)ccc32)sc1=S
InChIInChI=1S/C16H14N2O4S2/c1-3-18-14(19)12(24-16(18)23)7-10-9-5-4-8(22-2)6-11(9)17-13(10)15(20)21/h4-7,19H,3H2,1-2H3,(H,20,21)
InChIKeyDQFXZJZLANWPTR-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.72
Rot. Bonds4

About 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid

3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid (PubChem CID 137091562) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid
PubChem CID137091562
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid
SMILESCCn1c(O)c(C=C2C(C(=O)O)=Nc3cc(OC)ccc32)sc1=S
InChIInChI=1S/C16H14N2O4S2/c1-3-18-14(19)12(24-16(18)23)7-10-9-5-4-8(22-2)6-11(9)17-13(10)15(20)21/h4-7,19H,3H2,1-2H3,(H,20,21)
InChIKeyDQFXZJZLANWPTR-UHFFFAOYSA-N
XLogP3.72
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 4974523
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
CID 135653018
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
4-hydroxy-5-[(Z)-(6-methoxyindol-3-ylidene)methyl]-3-methyl-1,3-thiazole-2-thione
CID 135778482
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 136920037
4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136647673
methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
CID 135904105
3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
CID 135904093
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
CID 135924899

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid (CID 137091562) is 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid is CCn1c(O)c(C=C2C(C(=O)O)=Nc3cc(OC)ccc32)sc1=S.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid?
The InChIKey is DQFXZJZLANWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-3-18-14(19)12(24-16(18)23)7-10-9-5-4-8(22-2)6-11(9)17-13(10)15(20)21/h4-7,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid?
3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 137091562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).