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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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).