4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

C21H16N2O3S2 — CID 135841282

IUPAC4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C21H16N2O3S2/c1-2-12-4-3-5-16-14(11-22-18(12)16)10-17-19(24)23(21(27)28-17)15-8-6-13(7-9-15)20(25)26/h3-11,24H,2H2,1H3,(H,25,26)/b14-10+
InChIKeyYQJAWWVTQVRLKX-GXDHUFHOSA-N
MW408.50 g/mol
LogP5.49
Rot. Bonds4

About 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (PubChem CID 135841282) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
PubChem CID135841282
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCCc1cccc2c1N=C/C2=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C21H16N2O3S2/c1-2-12-4-3-5-16-14(11-22-18(12)16)10-17-19(24)23(21(27)28-17)15-8-6-13(7-9-15)20(25)26/h3-11,24H,2H2,1H3,(H,25,26)/b14-10+
InChIKeyYQJAWWVTQVRLKX-GXDHUFHOSA-N
XLogP5.49
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (CID 135841282) is 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is CCc1cccc2c1N=C/C2=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The InChIKey is YQJAWWVTQVRLKX-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-2-12-4-3-5-16-14(11-22-18(12)16)10-17-19(24)23(21(27)28-17)15-8-6-13(7-9-15)20(25)26/h3-11,24H,2H2,1H3,(H,25,26)/b14-10+.
What are the key properties of 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 135841282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).