6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid

C21H17IN4O5S — CID 134344226

IUPAC6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(O)C(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C21H17IN4O5S/c1-26-14-9-15(27)13(20(30)31)8-12(14)16(22)17(26)10-3-2-4-11(7-10)24-18(28)19(29)25-21-23-5-6-32-21/h2-9,18,24,27-28H,1H3,(H,30,31)(H,23,25,29)
InChIKeyPPWNPGMPUWJOFE-UHFFFAOYSA-N
MW564.36 g/mol
LogP3.68
Rot. Bonds6

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

6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 134344226) has the molecular formula C21H17IN4O5S and a molecular weight of 564.36 g/mol. Its IUPAC name is 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
PubChem CID134344226
Molecular FormulaC21H17IN4O5S
Molecular Weight564.36 g/mol
Exact Mass564.00
IUPAC Name6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
SMILESCn1c(-c2cccc(NC(O)C(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIInChI=1S/C21H17IN4O5S/c1-26-14-9-15(27)13(20(30)31)8-12(14)16(22)17(26)10-3-2-4-11(7-10)24-18(28)19(29)25-21-23-5-6-32-21/h2-9,18,24,27-28H,1H3,(H,30,31)(H,23,25,29)
InChIKeyPPWNPGMPUWJOFE-UHFFFAOYSA-N
XLogP3.68
TPSA136.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.36
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (CID 134344226) is 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(O)C(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is PPWNPGMPUWJOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O5S/c1-26-14-9-15(27)13(20(30)31)8-12(14)16(22)17(26)10-3-2-4-11(7-10)24-18(28)19(29)25-21-23-5-6-32-21/h2-9,18,24,27-28H,1H3,(H,30,31)(H,23,25,29).
What are the key properties of 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 564.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[3-[[1-hydroxy-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 134344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).