3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid

C14H12F2N2O2S — CID 63185449

IUPAC3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(Nc2nc3c(s2)CCCC3)c(F)c1
InChIInChI=1S/C14H12F2N2O2S/c15-8-5-7(13(19)20)6-9(16)12(8)18-14-17-10-3-1-2-4-11(10)21-14/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeySYRSWWQITNLJAG-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.74
Rot. Bonds3

About 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid

3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid (PubChem CID 63185449) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
PubChem CID63185449
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(Nc2nc3c(s2)CCCC3)c(F)c1
InChIInChI=1S/C14H12F2N2O2S/c15-8-5-7(13(19)20)6-9(16)12(8)18-14-17-10-3-1-2-4-11(10)21-14/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeySYRSWWQITNLJAG-UHFFFAOYSA-N
XLogP3.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid (CID 63185449) is 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid is O=C(O)c1cc(F)c(Nc2nc3c(s2)CCCC3)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
The InChIKey is SYRSWWQITNLJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-8-5-7(13(19)20)6-9(16)12(8)18-14-17-10-3-1-2-4-11(10)21-14/h5-6H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid?
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid has a molecular weight of 310.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 63185449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).