4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide

C20H15N3O4S2 — CID 135924899

IUPAC4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(NC(=O)c3ccc(O)cc3)c1O)C=N2
InChIInChI=1S/C20H15N3O4S2/c1-27-14-6-7-16-15(9-14)12(10-21-16)8-17-19(26)23(20(28)29-17)22-18(25)11-2-4-13(24)5-3-11/h2-10,24,26H,1H3,(H,22,25)
InChIKeyHQSAEKAZOZZAHL-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.34
Rot. Bonds4

About 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide

4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (PubChem CID 135924899) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
PubChem CID135924899
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide
SMILESCOc1ccc2c(c1)C(=Cc1sc(=S)n(NC(=O)c3ccc(O)cc3)c1O)C=N2
InChIInChI=1S/C20H15N3O4S2/c1-27-14-6-7-16-15(9-14)12(10-21-16)8-17-19(26)23(20(28)29-17)22-18(25)11-2-4-13(24)5-3-11/h2-10,24,26H,1H3,(H,22,25)
InChIKeyHQSAEKAZOZZAHL-UHFFFAOYSA-N
XLogP4.34
TPSA96.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 136920037
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-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
CID 137126764
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanamide
CID 135450543
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]cyclohexanecarboxamide
CID 137263304
5-[(5-methoxyindol-3-ylidene)methyl]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-4-ol
CID 135924939
3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137258007
5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 137068619
N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-hydroxybenzamide
CID 2027868
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The IUPAC name of 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide (CID 135924899) is 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is COc1ccc2c(c1)C(=Cc1sc(=S)n(NC(=O)c3ccc(O)cc3)c1O)C=N2.
What is the InChIKey of 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
The InChIKey is HQSAEKAZOZZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c1-27-14-6-7-16-15(9-14)12(10-21-16)8-17-19(26)23(20(28)29-17)22-18(25)11-2-4-13(24)5-3-11/h2-10,24,26H,1H3,(H,22,25).
What are the key properties of 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide?
4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzamide is sourced from PubChem (CID 135924899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).