4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid

C21H14N2O5S2 — CID 135653298

IUPAC4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C21H14N2O5S2/c1-28-20(27)17-14(13-4-2-3-5-15(13)22-17)10-16-18(24)23(21(29)30-16)12-8-6-11(7-9-12)19(25)26/h2-10,24H,1H3,(H,25,26)/b14-10+
InChIKeyWZPJBGDVUDPUPS-GXDHUFHOSA-N
MW438.49 g/mol
LogP4.47
Rot. Bonds4

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

4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (PubChem CID 135653298) has the molecular formula C21H14N2O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
PubChem CID135653298
Molecular FormulaC21H14N2O5S2
Molecular Weight438.49 g/mol
Exact Mass438.03
IUPAC Name4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C21H14N2O5S2/c1-28-20(27)17-14(13-4-2-3-5-15(13)22-17)10-16-18(24)23(21(29)30-16)12-8-6-11(7-9-12)19(25)26/h2-10,24H,1H3,(H,25,26)/b14-10+
InChIKeyWZPJBGDVUDPUPS-GXDHUFHOSA-N
XLogP4.47
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-3-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]indole-2-carboxylate
CID 135904105
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
methyl (3E)-3-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-fluoroindole-2-carboxylate
CID 135653018
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
methyl 4-(5-ethenyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoate
CID 91402639
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135571955
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
4-[5-[3-[3-(4-carboxyphenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]propa-1,2-dienyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 91266172

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid (CID 135653298) is 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is COC(=O)C1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
The InChIKey is WZPJBGDVUDPUPS-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H14N2O5S2/c1-28-20(27)17-14(13-4-2-3-5-15(13)22-17)10-16-18(24)23(21(29)30-16)12-8-6-11(7-9-12)19(25)26/h2-10,24H,1H3,(H,25,26)/b14-10+.
What are the key properties of 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid?
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid has a molecular weight of 438.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid is sourced from PubChem (CID 135653298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).