3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid

C18H17FN2O2S — CID 134584568

IUPAC3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
SMILESCC(C)c1nc2ccc(NCc3ccc(C(=O)O)cc3F)cc2s1
InChIInChI=1S/C18H17FN2O2S/c1-10(2)17-21-15-6-5-13(8-16(15)24-17)20-9-12-4-3-11(18(22)23)7-14(12)19/h3-8,10,20H,9H2,1-2H3,(H,22,23)
InChIKeyDKLZLSKKEOWTOB-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.87
Rot. Bonds5

About 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid

3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid (PubChem CID 134584568) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
PubChem CID134584568
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
SMILESCC(C)c1nc2ccc(NCc3ccc(C(=O)O)cc3F)cc2s1
InChIInChI=1S/C18H17FN2O2S/c1-10(2)17-21-15-6-5-13(8-16(15)24-17)20-9-12-4-3-11(18(22)23)7-14(12)19/h3-8,10,20H,9H2,1-2H3,(H,22,23)
InChIKeyDKLZLSKKEOWTOB-UHFFFAOYSA-N
XLogP4.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
piperidin-1-yl-[3-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]phenyl]methanone
CID 71936735
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 99802369
2-(1-phenylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470279
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659
N,N-dimethyl-3-[[2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetyl]amino]benzamide
CID 60593198
1-amino-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119753611
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
CID 60593002
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
2-phenyl-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)carbamoylamino]acetamide
CID 86807546

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid (CID 134584568) is 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid is CC(C)c1nc2ccc(NCc3ccc(C(=O)O)cc3F)cc2s1.
What is the InChIKey of 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid?
The InChIKey is DKLZLSKKEOWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-10(2)17-21-15-6-5-13(8-16(15)24-17)20-9-12-4-3-11(18(22)23)7-14(12)19/h3-8,10,20H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid?
3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 134584568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).