2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid

C17H12ClN3O2S — CID 14458622

IUPAC2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nsc3ccccc23)c2ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O2S/c18-10-5-6-15-12(7-10)13(8-17(22)23)19-21(15)9-14-11-3-1-2-4-16(11)24-20-14/h1-7H,8-9H2,(H,22,23)
InChIKeyUVKKJDQLBKYKFH-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid

2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid (PubChem CID 14458622) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid
PubChem CID14458622
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nsc3ccccc23)c2ccc(Cl)cc12
InChIInChI=1S/C17H12ClN3O2S/c18-10-5-6-15-12(7-10)13(8-17(22)23)19-21(15)9-14-11-3-1-2-4-16(11)24-20-14/h1-7H,8-9H2,(H,22,23)
InChIKeyUVKKJDQLBKYKFH-UHFFFAOYSA-N
XLogP3.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 67610724
2-[1-(2H-isoindol-1-ylmethyl)indazol-3-yl]acetic acid
CID 19013396
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
3-(5-chloro-3-methylindazol-1-yl)propanoic acid
CID 84700878
2-(5-hydroxy-1,2-benzothiazol-3-yl)acetic acid
CID 82611963
2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
CID 21183740
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
2-(1,2-benzothiazol-3-yl)-N-methylacetamide
CID 821850
5-chloro-3-ethyl-1-propylindazole
CID 123245201
1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxamide
CID 11537039
3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]propanehydrazide
CID 162374177

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid (CID 14458622) is 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid is O=C(O)Cc1nn(Cc2nsc3ccccc23)c2ccc(Cl)cc12.
What is the InChIKey of 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid?
The InChIKey is UVKKJDQLBKYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c18-10-5-6-15-12(7-10)13(8-17(22)23)19-21(15)9-14-11-3-1-2-4-16(11)24-20-14/h1-7H,8-9H2,(H,22,23).
What are the key properties of 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid?
2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid has a molecular weight of 357.82 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-benzothiazol-3-ylmethyl)-5-chloroindazol-3-yl]acetic acid is sourced from PubChem (CID 14458622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).