2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C16H15NO7S2 — CID 54115642

IUPAC2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC(=O)Oc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1OC(C)=O
InChIInChI=1S/C16H15NO7S2/c1-8(18)23-11-4-3-10(5-12(11)24-9(2)19)6-13-15(22)17(7-14(20)21)16(25)26-13/h3-5,22H,6-7H2,1-2H3,(H,20,21)
InChIKeyNKDSDMIBGRGLIW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.51
Rot. Bonds6

About 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 54115642) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID54115642
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Name2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCC(=O)Oc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1OC(C)=O
InChIInChI=1S/C16H15NO7S2/c1-8(18)23-11-4-3-10(5-12(11)24-9(2)19)6-13-15(22)17(7-14(20)21)16(25)26-13/h3-5,22H,6-7H2,1-2H3,(H,20,21)
InChIKeyNKDSDMIBGRGLIW-UHFFFAOYSA-N
XLogP2.51
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54019027
2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54503013
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 91473722
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 54115642) is 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CC(=O)Oc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1OC(C)=O.
What is the InChIKey of 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is NKDSDMIBGRGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-8(18)23-11-4-3-10(5-12(11)24-9(2)19)6-13-15(22)17(7-14(20)21)16(25)26-13/h3-5,22H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 397.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 54115642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).