5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide

C17H10F3N5O4S — CID 78869403

IUPAC5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H10F3N5O4S/c18-17(19,20)7-29-9-2-4-12-13(6-9)30-16(21-12)22-15(26)14-10-5-8(25(27)28)1-3-11(10)23-24-14/h1-6H,7H2,(H,23,24)(H,21,22,26)
InChIKeyPTZVIKKAPYKXBG-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.27
Rot. Bonds5

About 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide

5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide (PubChem CID 78869403) has the molecular formula C17H10F3N5O4S and a molecular weight of 437.36 g/mol. Its IUPAC name is 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide
PubChem CID78869403
Molecular FormulaC17H10F3N5O4S
Molecular Weight437.36 g/mol
Exact Mass437.04
IUPAC Name5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H10F3N5O4S/c18-17(19,20)7-29-9-2-4-12-13(6-9)30-16(21-12)22-15(26)14-10-5-8(25(27)28)1-3-11(10)23-24-14/h1-6H,7H2,(H,23,24)(H,21,22,26)
InChIKeyPTZVIKKAPYKXBG-UHFFFAOYSA-N
XLogP4.27
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(2-nitrophenyl)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 39055134
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]thiadiazole-5-carboxamide
CID 39051458
5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
CID 55675885
1-amino-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 119719194
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 55764150
2-amino-2-methyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pentanamide;hydrochloride
CID 119719229
N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 55979677
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-pyrrolidin-2-yl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119719224
6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
CID 39055007

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide (CID 78869403) is 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide is O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide?
The InChIKey is PTZVIKKAPYKXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O4S/c18-17(19,20)7-29-9-2-4-12-13(6-9)30-16(21-12)22-15(26)14-10-5-8(25(27)28)1-3-11(10)23-24-14/h1-6H,7H2,(H,23,24)(H,21,22,26).
What are the key properties of 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide?
5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 78869403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).