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

C16H10F3NO2S — CID 21463528

IUPAC2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C16H10F3NO2S/c17-10-7-11(18)16-15(14(10)19)20-12(23-16)5-8-3-1-2-4-9(8)6-13(21)22/h1-4,7H,5-6H2,(H,21,22)
InChIKeyNCMWMPPESPAMJO-UHFFFAOYSA-N
MW337.32 g/mol
LogP3.93
Rot. Bonds4

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

2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid (PubChem CID 21463528) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
PubChem CID21463528
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Name2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C16H10F3NO2S/c17-10-7-11(18)16-15(14(10)19)20-12(23-16)5-8-3-1-2-4-9(8)6-13(21)22/h1-4,7H,5-6H2,(H,21,22)
InChIKeyNCMWMPPESPAMJO-UHFFFAOYSA-N
XLogP3.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
2-(2-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
2-(2-(1,1-Diphenylethyl)-4-(4-fluorophenyl)thiazol-5-yl)acetic acid
CID 46880900
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid (CID 21463528) is 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1Cc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
The InChIKey is NCMWMPPESPAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2S/c17-10-7-11(18)16-15(14(10)19)20-12(23-16)5-8-3-1-2-4-9(8)6-13(21)22/h1-4,7H,5-6H2,(H,21,22).
What are the key properties of 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid?
2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid has a molecular weight of 337.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 21463528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).