2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid

C26H20N4O5S — CID 123631817

IUPAC2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C26H20N4O5S/c1-13-16-11-17(25(34)35)20(31)12-19(16)30(2)22(13)14-6-5-7-15(10-14)27-23(32)24(33)29-26-28-18-8-3-4-9-21(18)36-26/h3-12,31H,1-2H3,(H,27,32)(H,34,35)(H,28,29,33)
InChIKeyRFWOCUZZHWJKIW-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.74
Rot. Bonds4

About 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid

2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid (PubChem CID 123631817) has the molecular formula C26H20N4O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid
PubChem CID123631817
Molecular FormulaC26H20N4O5S
Molecular Weight500.54 g/mol
Exact Mass500.12
IUPAC Name2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C26H20N4O5S/c1-13-16-11-17(25(34)35)20(31)12-19(16)30(2)22(13)14-6-5-7-15(10-14)27-23(32)24(33)29-26-28-18-8-3-4-9-21(18)36-26/h3-12,31H,1-2H3,(H,27,32)(H,34,35)(H,28,29,33)
InChIKeyRFWOCUZZHWJKIW-UHFFFAOYSA-N
XLogP4.74
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid (CID 123631817) is 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid is Cc1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)n(C)c2cc(O)c(C(=O)O)cc12.
What is the InChIKey of 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid?
The InChIKey is RFWOCUZZHWJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S/c1-13-16-11-17(25(34)35)20(31)12-19(16)30(2)22(13)14-6-5-7-15(10-14)27-23(32)24(33)29-26-28-18-8-3-4-9-21(18)36-26/h3-12,31H,1-2H3,(H,27,32)(H,34,35)(H,28,29,33).
What are the key properties of 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid?
2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid has a molecular weight of 500.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-1,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 123631817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).