4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid

C14H8F2N2O2S — CID 107805858

IUPAC4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Nc2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C14H8F2N2O2S/c15-9-3-7(14(19)20)4-10(16)13(9)18-8-1-2-11-12(5-8)21-6-17-11/h1-6,18H,(H,19,20)
InChIKeyYBDLTXTUMUKBKM-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.02
Rot. Bonds3

About 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid

4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid (PubChem CID 107805858) has the molecular formula C14H8F2N2O2S and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
PubChem CID107805858
Molecular FormulaC14H8F2N2O2S
Molecular Weight306.29 g/mol
Exact Mass306.03
IUPAC Name4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Nc2ccc3ncsc3c2)c(F)c1
InChIInChI=1S/C14H8F2N2O2S/c15-9-3-7(14(19)20)4-10(16)13(9)18-8-1-2-11-12(5-8)21-6-17-11/h1-6,18H,(H,19,20)
InChIKeyYBDLTXTUMUKBKM-UHFFFAOYSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
N-(1,3-benzothiazol-6-yl)-3-bromo-4-fluorobenzamide
CID 103706835
3,5-difluoro-4-(3-methylanilino)benzoic acid
CID 55159434
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 107802827
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
3-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 107806768
4-(4-bromo-3-methoxyanilino)-3,5-difluorobenzoic acid
CID 82859212
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid (CID 107805858) is 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(Nc2ccc3ncsc3c2)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid?
The InChIKey is YBDLTXTUMUKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2S/c15-9-3-7(14(19)20)4-10(16)13(9)18-8-1-2-11-12(5-8)21-6-17-11/h1-6,18H,(H,19,20).
What are the key properties of 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid?
4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid has a molecular weight of 306.29 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-ylamino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 107805858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).