2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid

C18H11Cl2NO5S — CID 67421291

IUPAC2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2cc(-c3cc(Cl)cc(Cl)c3)ccc2c1=O
InChIInChI=1S/C18H11Cl2NO5S/c19-10-3-9(4-11(20)6-10)8-1-2-12-13(5-8)27-18(26)15(16(12)24)17(25)21-7-14(22)23/h1-6,26H,7H2,(H,21,25)(H,22,23)
InChIKeyRRIQQYYRAAXRMZ-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.76
Rot. Bonds4

About 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid

2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid (PubChem CID 67421291) has the molecular formula C18H11Cl2NO5S and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
PubChem CID67421291
Molecular FormulaC18H11Cl2NO5S
Molecular Weight424.26 g/mol
Exact Mass422.97
IUPAC Name2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2cc(-c3cc(Cl)cc(Cl)c3)ccc2c1=O
InChIInChI=1S/C18H11Cl2NO5S/c19-10-3-9(4-11(20)6-10)8-1-2-12-13(5-8)27-18(26)15(16(12)24)17(25)21-7-14(22)23/h1-6,26H,7H2,(H,21,25)(H,22,23)
InChIKeyRRIQQYYRAAXRMZ-UHFFFAOYSA-N
XLogP3.76
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
CID 67421000
2-[(2-hydroxy-4-oxo-7-pyridin-3-ylthiochromene-3-carbonyl)amino]acetic acid
CID 67420893
2-[(7-fluoro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420904
2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67420540
2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420577
2-[[4-hydroxy-7-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734814
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[(4-hydroxy-1-methyl-2-oxo-7-thiophen-3-ylquinoline-3-carbonyl)amino]acetic acid
CID 59340126
2-[(5-chloro-2-hydroxybenzoyl)amino]acetic acid
CID 15858288
2-[[6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]amino]acetic acid
CID 125473172
3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 23646654
2-[4-(3,5-dichlorophenyl)phenyl]acetic acid
CID 2758083

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid (CID 67421291) is 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)sc2cc(-c3cc(Cl)cc(Cl)c3)ccc2c1=O.
What is the InChIKey of 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is RRIQQYYRAAXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO5S/c19-10-3-9(4-11(20)6-10)8-1-2-12-13(5-8)27-18(26)15(16(12)24)17(25)21-7-14(22)23/h1-6,26H,7H2,(H,21,25)(H,22,23).
What are the key properties of 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 424.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67421291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).