2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

C25H16BrIN4O5S — CID 86764771

IUPAC2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccc(Br)cc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H16BrIN4O5S/c1-31-17-10-18(32)15(24(35)36)9-14(17)20(27)21(31)11-3-2-4-13(7-11)28-22(33)23(34)30-25-29-16-6-5-12(26)8-19(16)37-25/h2-10,32H,1H3,(H,28,33)(H,35,36)(H,29,30,34)
InChIKeyHKNBZZHPBSDXCE-UHFFFAOYSA-N
MW691.30 g/mol
LogP5.80
Rot. Bonds4

About 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid

2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764771) has the molecular formula C25H16BrIN4O5S and a molecular weight of 691.30 g/mol. Its IUPAC name is 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
PubChem CID86764771
Molecular FormulaC25H16BrIN4O5S
Molecular Weight691.30 g/mol
Exact Mass689.91
IUPAC Name2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccc(Br)cc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H16BrIN4O5S/c1-31-17-10-18(32)15(24(35)36)9-14(17)20(27)21(31)11-3-2-4-13(7-11)28-22(33)23(34)30-25-29-16-6-5-12(26)8-19(16)37-25/h2-10,32H,1H3,(H,28,33)(H,35,36)(H,29,30,34)
InChIKeyHKNBZZHPBSDXCE-UHFFFAOYSA-N
XLogP5.80
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.30
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86764771) is 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccc(Br)cc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is HKNBZZHPBSDXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrIN4O5S/c1-31-17-10-18(32)15(24(35)36)9-14(17)20(27)21(31)11-3-2-4-13(7-11)28-22(33)23(34)30-25-29-16-6-5-12(26)8-19(16)37-25/h2-10,32H,1H3,(H,28,33)(H,35,36)(H,29,30,34).
What are the key properties of 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 691.30 g/mol, XLogP of 5.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).