N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C21H12F4N2O2S — CID 2235201

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C21H12F4N2O2S/c1-29-19-17(24)15(22)14(16(23)18(19)25)20(28)26-11-7-3-2-6-10(11)21-27-12-8-4-5-9-13(12)30-21/h2-9H,1H3,(H,26,28)
InChIKeyXFRFQGKBGLAJHZ-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.78
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 2235201) has the molecular formula C21H12F4N2O2S and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID2235201
Molecular FormulaC21H12F4N2O2S
Molecular Weight432.40 g/mol
Exact Mass432.06
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c(F)c1F
InChIInChI=1S/C21H12F4N2O2S/c1-29-19-17(24)15(22)14(16(23)18(19)25)20(28)26-11-7-3-2-6-10(11)21-27-12-8-4-5-9-13(12)30-21/h2-9H,1H3,(H,26,28)
InChIKeyXFRFQGKBGLAJHZ-UHFFFAOYSA-N
XLogP5.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-fluoro-3-methoxypyridine-4-carboxamide
CID 167844091
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17116598
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 26181544
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45029639
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 2235201) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c(F)c1F.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is XFRFQGKBGLAJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2S/c1-29-19-17(24)15(22)14(16(23)18(19)25)20(28)26-11-7-3-2-6-10(11)21-27-12-8-4-5-9-13(12)30-21/h2-9H,1H3,(H,26,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 432.40 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 2235201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).