2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid

C21H15N3O2S — CID 59179268

IUPAC2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc3c(c2-c2ccccc2)CCc2ccccc2-3)n1
InChIInChI=1S/C21H15N3O2S/c25-20(26)17-12-27-21(22-17)24-19(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)23-24/h1-9,12H,10-11H2,(H,25,26)
InChIKeyGCXUZXGXEGDUDJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP4.46
Rot. Bonds3

About 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid

2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59179268) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID59179268
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc3c(c2-c2ccccc2)CCc2ccccc2-3)n1
InChIInChI=1S/C21H15N3O2S/c25-20(26)17-12-27-21(22-17)24-19(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)23-24/h1-9,12H,10-11H2,(H,25,26)
InChIKeyGCXUZXGXEGDUDJ-UHFFFAOYSA-N
XLogP4.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid (CID 59179268) is 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc3c(c2-c2ccccc2)CCc2ccccc2-3)n1.
What is the InChIKey of 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is GCXUZXGXEGDUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-20(26)17-12-27-21(22-17)24-19(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)18(16)23-24/h1-9,12H,10-11H2,(H,25,26).
What are the key properties of 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 373.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).