2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid

C16H8F3N3O5S — CID 166127485

IUPAC2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C16H8F3N3O5S/c17-16(18,19)9-3-8(4-10(6-9)22(26)27)13(23)21-15-20-11-2-1-7(14(24)25)5-12(11)28-15/h1-6H,(H,24,25)(H,20,21,23)
InChIKeySXFYBAPMSAOWJN-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.17
Rot. Bonds4

About 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166127485) has the molecular formula C16H8F3N3O5S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166127485
Molecular FormulaC16H8F3N3O5S
Molecular Weight411.32 g/mol
Exact Mass411.01
IUPAC Name2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C16H8F3N3O5S/c17-16(18,19)9-3-8(4-10(6-9)22(26)27)13(23)21-15-20-11-2-1-7(14(24)25)5-12(11)28-15/h1-6H,(H,24,25)(H,20,21,23)
InChIKeySXFYBAPMSAOWJN-UHFFFAOYSA-N
XLogP4.17
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-(diethylamino)ethyl 2-[(3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3644007
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
2-[[2-(trifluoromethyl)furan-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127462
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
2-(furan-3-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348957
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942

Frequently Asked Questions

What is the IUPAC name of 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 166127485) is 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(NC(=O)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is SXFYBAPMSAOWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O5S/c17-16(18,19)9-3-8(4-10(6-9)22(26)27)13(23)21-15-20-11-2-1-7(14(24)25)5-12(11)28-15/h1-6H,(H,24,25)(H,20,21,23).
What are the key properties of 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 411.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166127485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).