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

C13H13NO5S2 — CID 54503013

IUPAC2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCOc1cc(O)ccc1Cc1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C13H13NO5S2/c1-19-9-5-8(15)3-2-7(9)4-10-12(18)14(6-11(16)17)13(20)21-10/h2-3,5,15,18H,4,6H2,1H3,(H,16,17)
InChIKeyYDTOGDIORZGJCF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.37
Rot. Bonds5

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

2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 54503013) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID54503013
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCOc1cc(O)ccc1Cc1sc(=S)n(CC(=O)O)c1O
InChIInChI=1S/C13H13NO5S2/c1-19-9-5-8(15)3-2-7(9)4-10-12(18)14(6-11(16)17)13(20)21-10/h2-3,5,15,18H,4,6H2,1H3,(H,16,17)
InChIKeyYDTOGDIORZGJCF-UHFFFAOYSA-N
XLogP2.37
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54115642
2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54019027
4-(hydroxymethyl)-3-methoxyphenol
CID 3759783
2-[4-(3,4-dimethoxyphenyl)-5-ethyl-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 82027979
4-(fluoromethyl)-3-methoxyphenol
CID 91883535
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
3-[2-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[[5-(2-carboxyethyl)-4-[2-[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-4-[[2-(2-carboxyethyl)-5-hydroxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]methyl]-5-methoxyphenyl]ethyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-4-hydroxyphenyl]propanoic acid
CID 22866678
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-(4-hydroxy-2-methoxyphenyl)propanoic acid
CID 57266066
(4-hydroxy-2-methoxyphenyl)methanesulfonyl chloride
CID 117345788
4-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865239
1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 54503013) is 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is COc1cc(O)ccc1Cc1sc(=S)n(CC(=O)O)c1O.
What is the InChIKey of 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is YDTOGDIORZGJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-19-9-5-8(15)3-2-7(9)4-10-12(18)14(6-11(16)17)13(20)21-10/h2-3,5,15,18H,4,6H2,1H3,(H,16,17).
What are the key properties of 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 54503013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).