2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C17H13N3O4S3 — CID 90824967

IUPAC2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILES[C-]#[N+]c1ccc2c(c1)N(CCO)C(=C=Cc1sc(=S)n(CC(=O)O)c1O)S2
InChIInChI=1S/C17H13N3O4S3/c1-18-10-2-3-12-11(8-10)19(6-7-21)14(26-12)5-4-13-16(24)20(9-15(22)23)17(25)27-13/h2-4,8,21,24H,6-7,9H2,(H,22,23)
InChIKeyLVVYUGFXOYTDLA-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 90824967) has the molecular formula C17H13N3O4S3 and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID90824967
Molecular FormulaC17H13N3O4S3
Molecular Weight419.51 g/mol
Exact Mass419.01
IUPAC Name2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILES[C-]#[N+]c1ccc2c(c1)N(CCO)C(=C=Cc1sc(=S)n(CC(=O)O)c1O)S2
InChIInChI=1S/C17H13N3O4S3/c1-18-10-2-3-12-11(8-10)19(6-7-21)14(26-12)5-4-13-16(24)20(9-15(22)23)17(25)27-13/h2-4,8,21,24H,6-7,9H2,(H,22,23)
InChIKeyLVVYUGFXOYTDLA-UHFFFAOYSA-N
XLogP3.68
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(3-butyl-5-chloro-6-isocyano-1,3-benzothiazol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90726121
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 90729183
2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 91578175
2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
CID 91435548
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 91249902
2-[4-hydroxy-5-[3-(4,4,6,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propa-1,2-dienyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 90906564
2-[4-hydroxy-2-sulfanylidene-5-[(4E)-5-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-1,2,4-trienyl]-1,3-thiazol-3-yl]acetic acid
CID 91079678
2-[4-hydroxy-5-[(Z)-(5-methylimidazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 155808272
2-[4-hydroxy-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135754914
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
2-[5-[[4-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 136910835
5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid
CID 91584563

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 90824967) is 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is [C-]#[N+]c1ccc2c(c1)N(CCO)C(=C=Cc1sc(=S)n(CC(=O)O)c1O)S2.
What is the InChIKey of 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is LVVYUGFXOYTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S3/c1-18-10-2-3-12-11(8-10)19(6-7-21)14(26-12)5-4-13-16(24)20(9-15(22)23)17(25)27-13/h2-4,8,21,24H,6-7,9H2,(H,22,23).
What are the key properties of 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 419.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[2-[3-(2-hydroxyethyl)-5-isocyano-1,3-benzothiazol-2-ylidene]ethenyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 90824967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).