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

C25H17IN4O5S — CID 86764885

IUPAC2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H17IN4O5S/c1-30-17-11-18(31)15(24(34)35)10-14(17)20(26)21(30)12-5-4-6-13(9-12)27-22(32)23(33)29-25-28-16-7-2-3-8-19(16)36-25/h2-11,31H,1H3,(H,27,32)(H,34,35)(H,28,29,33)
InChIKeyOBGUXVKYYWZLHB-UHFFFAOYSA-N
MW612.41 g/mol
LogP5.04
Rot. Bonds4

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

2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764885) has the molecular formula C25H17IN4O5S and a molecular weight of 612.41 g/mol. Its IUPAC name is 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
PubChem CID86764885
Molecular FormulaC25H17IN4O5S
Molecular Weight612.41 g/mol
Exact Mass612.00
IUPAC Name2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C25H17IN4O5S/c1-30-17-11-18(31)15(24(34)35)10-14(17)20(26)21(30)12-5-4-6-13(9-12)27-22(32)23(33)29-25-28-16-7-2-3-8-19(16)36-25/h2-11,31H,1H3,(H,27,32)(H,34,35)(H,28,29,33)
InChIKeyOBGUXVKYYWZLHB-UHFFFAOYSA-N
XLogP5.04
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.41
LogP ≤ 55.04
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-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86764885) is 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is OBGUXVKYYWZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17IN4O5S/c1-30-17-11-18(31)15(24(34)35)10-14(17)20(26)21(30)12-5-4-6-13(9-12)27-22(32)23(33)29-25-28-16-7-2-3-8-19(16)36-25/h2-11,31H,1H3,(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-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 612.41 g/mol, XLogP of 5.04, 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-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).