2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid

C17H13F3N2O2S — CID 10150300

IUPAC2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC(=O)O
InChIInChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)
InChIKeySGWFOCMKXJYHKO-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.94
Rot. Bonds4

About 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid

2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid (PubChem CID 10150300) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid
PubChem CID10150300
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC(=O)O
InChIInChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24)
InChIKeySGWFOCMKXJYHKO-UHFFFAOYSA-N
XLogP3.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-Diphenyl-1,3-thiazol-5-yl)acetic acid
CID 2763923
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11496258
2-(2-Benzhydryl-4-(3,4-difluorophenyl)thiazol-5-yl)acetic acid
CID 11531874
2-(2-(Bis(4-fluorophenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11568356
2-(2-Benzhydryl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611100
2-(2-Benzhydryl-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11611101
2-(2-((3,4-Difluorophenyl)(phenyl)methyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 11626318
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)thiazol-5-yl)acetic acid
CID 11633547
2-(4-(4-Fluorophenyl)-2-phenylthiazol-5-yl)acetic acid
CID 39453523
2-(2-Benzyl-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46229760
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2,6-difluoropyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229847

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid (CID 10150300) is 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid is Cc1nc(C)c(Cc2nc3c(F)c(F)cc(F)c3s2)cc1CC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid?
The InChIKey is SGWFOCMKXJYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-7-9(3-10(5-14(23)24)8(2)21-7)4-13-22-16-15(20)11(18)6-12(19)17(16)25-13/h3,6H,4-5H2,1-2H3,(H,23,24).
What are the key properties of 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid?
2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid has a molecular weight of 366.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 10150300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).