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

C15H10FN3O3S — CID 127053129

IUPAC4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C15H10FN3O3S/c16-9-3-6-11-12(7-9)23-15(18-11)19-14(22)17-10-4-1-8(2-5-10)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyZPTBHDXRGPNBQR-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.78
Rot. Bonds3

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

4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid (PubChem CID 127053129) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
PubChem CID127053129
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC Name4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C15H10FN3O3S/c16-9-3-6-11-12(7-9)23-15(18-11)19-14(22)17-10-4-1-8(2-5-10)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22)
InChIKeyZPTBHDXRGPNBQR-UHFFFAOYSA-N
XLogP3.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid (CID 127053129) is 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
The InChIKey is ZPTBHDXRGPNBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c16-9-3-6-11-12(7-9)23-15(18-11)19-14(22)17-10-4-1-8(2-5-10)13(20)21/h1-7H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid?
4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 127053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).