6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid

C22H18N4O5S — CID 123432774

IUPAC6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C22H18N4O5S/c1-11-14-9-15(21(30)31)17(27)10-16(14)26(2)18(11)12-4-3-5-13(8-12)24-19(28)20(29)25-22-23-6-7-32-22/h3-10,27H,1-2H3,(H,24,28)(H,30,31)(H,23,25,29)
InChIKeyBFHVDPZDEBRMBC-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.59
Rot. Bonds4

About 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid

6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 123432774) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid
PubChem CID123432774
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid
SMILESCc1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C22H18N4O5S/c1-11-14-9-15(21(30)31)17(27)10-16(14)26(2)18(11)12-4-3-5-13(8-12)24-19(28)20(29)25-22-23-6-7-32-22/h3-10,27H,1-2H3,(H,24,28)(H,30,31)(H,23,25,29)
InChIKeyBFHVDPZDEBRMBC-UHFFFAOYSA-N
XLogP3.59
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.59
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 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid (CID 123432774) is 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid is Cc1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)c2)n(C)c2cc(O)c(C(=O)O)cc12.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is BFHVDPZDEBRMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-11-14-9-15(21(30)31)17(27)10-16(14)26(2)18(11)12-4-3-5-13(8-12)24-19(28)20(29)25-22-23-6-7-32-22/h3-10,27H,1-2H3,(H,24,28)(H,30,31)(H,23,25,29).
What are the key properties of 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 450.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 123432774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).