2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

C12H8Cl2N2O5S2 — CID 87546058

IUPAC2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C12H8Cl2N2O5S2/c1-5-2-6(13)3-7(14)10(5)23(20,21)16-12-15-8(4-22-12)9(17)11(18)19/h2-4H,1H3,(H,15,16)(H,18,19)
InChIKeyXMKIRXLTVZMSLH-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 87546058) has the molecular formula C12H8Cl2N2O5S2 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
PubChem CID87546058
Molecular FormulaC12H8Cl2N2O5S2
Molecular Weight395.25 g/mol
Exact Mass393.93
IUPAC Name2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C12H8Cl2N2O5S2/c1-5-2-6(13)3-7(14)10(5)23(20,21)16-12-15-8(4-22-12)9(17)11(18)19/h2-4H,1H3,(H,15,16)(H,18,19)
InChIKeyXMKIRXLTVZMSLH-UHFFFAOYSA-N
XLogP2.83
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 87546058) is 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(C(=O)C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The InChIKey is XMKIRXLTVZMSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O5S2/c1-5-2-6(13)3-7(14)10(5)23(20,21)16-12-15-8(4-22-12)9(17)11(18)19/h2-4H,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 395.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 87546058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).