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

C16H10F3N3O5S — CID 127049610

IUPAC3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H10F3N3O5S/c17-16(18,19)27-8-2-4-10-12(6-8)28-15(21-10)22-14(26)20-9-3-1-7(13(24)25)5-11(9)23/h1-6,23H,(H,24,25)(H2,20,21,22,26)
InChIKeyBGUNRCMSTHRLLV-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.24
Rot. Bonds4

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

3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid (PubChem CID 127049610) has the molecular formula C16H10F3N3O5S and a molecular weight of 413.33 g/mol. Its IUPAC name is 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
PubChem CID127049610
Molecular FormulaC16H10F3N3O5S
Molecular Weight413.33 g/mol
Exact Mass413.03
IUPAC Name3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C16H10F3N3O5S/c17-16(18,19)27-8-2-4-10-12(6-8)28-15(21-10)22-14(26)20-9-3-1-7(13(24)25)5-11(9)23/h1-6,23H,(H,24,25)(H2,20,21,22,26)
InChIKeyBGUNRCMSTHRLLV-UHFFFAOYSA-N
XLogP4.24
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
CID 61465540
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid (CID 127049610) is 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid is O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid?
The InChIKey is BGUNRCMSTHRLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5S/c17-16(18,19)27-8-2-4-10-12(6-8)28-15(21-10)22-14(26)20-9-3-1-7(13(24)25)5-11(9)23/h1-6,23H,(H,24,25)(H2,20,21,22,26).
What are the key properties of 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid?
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid has a molecular weight of 413.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 127049610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).