3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid

C17H10F3NO4S — CID 21463517

IUPAC3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)Cc1cc(Cc2nc3c(F)c(F)cc(F)c3s2)cc(C(=O)O)c1
InChIInChI=1S/C17H10F3NO4S/c18-10-6-11(19)16-15(14(10)20)21-12(26-16)4-7-1-8(5-13(22)23)3-9(2-7)17(24)25/h1-3,6H,4-5H2,(H,22,23)(H,24,25)
InChIKeyHPZZACPEVVDIGK-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.63
Rot. Bonds5

About 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid

3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid (PubChem CID 21463517) has the molecular formula C17H10F3NO4S and a molecular weight of 381.33 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid
PubChem CID21463517
Molecular FormulaC17H10F3NO4S
Molecular Weight381.33 g/mol
Exact Mass381.03
IUPAC Name3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid
SMILESO=C(O)Cc1cc(Cc2nc3c(F)c(F)cc(F)c3s2)cc(C(=O)O)c1
InChIInChI=1S/C17H10F3NO4S/c18-10-6-11(19)16-15(14(10)20)21-12(26-16)4-7-1-8(5-13(22)23)3-9(2-7)17(24)25/h1-3,6H,4-5H2,(H,22,23)(H,24,25)
InChIKeyHPZZACPEVVDIGK-UHFFFAOYSA-N
XLogP3.63
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid?
The IUPAC name of 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid (CID 21463517) is 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid is O=C(O)Cc1cc(Cc2nc3c(F)c(F)cc(F)c3s2)cc(C(=O)O)c1.
What is the InChIKey of 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid?
The InChIKey is HPZZACPEVVDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO4S/c18-10-6-11(19)16-15(14(10)20)21-12(26-16)4-7-1-8(5-13(22)23)3-9(2-7)17(24)25/h1-3,6H,4-5H2,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid?
3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid has a molecular weight of 381.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 21463517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).