N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide

C19H13F3N2O2S — CID 90575791

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)14-4-3-5-15(11-14)26-9-2-1-8-23-18(25)13-6-7-16-17(10-13)27-12-24-16/h3-7,10-12H,8-9H2,(H,23,25)
InChIKeyMGGNDCQBIPOMHY-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.13
Rot. Bonds4

About N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 90575791) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
PubChem CID90575791
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2ncsc2c1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)14-4-3-5-15(11-14)26-9-2-1-8-23-18(25)13-6-7-16-17(10-13)27-12-24-16/h3-7,10-12H,8-9H2,(H,23,25)
InChIKeyMGGNDCQBIPOMHY-UHFFFAOYSA-N
XLogP4.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 146085025
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90578398
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91046438

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide (CID 90575791) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2ncsc2c1.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MGGNDCQBIPOMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c20-19(21,22)14-4-3-5-15(11-14)26-9-2-1-8-23-18(25)13-6-7-16-17(10-13)27-12-24-16/h3-7,10-12H,8-9H2,(H,23,25).
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90575791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).