N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide

C26H15ClF4N4O4S — CID 59454480

IUPACN-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide
SMILESN#Cc1c(Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H15ClF4N4O4S/c27-16-9-17(28)19(33-24(37)13-2-1-3-14(8-13)39-26(29,30)31)10-21(16)38-20-7-6-18-22(15(20)11-32)40-25(34-18)35-23(36)12-4-5-12/h1-3,6-10,12H,4-5H2,(H,33,37)(H,34,35,36)
InChIKeyVQYPIGOAJOTXON-UHFFFAOYSA-N
MW590.94 g/mol
LogP7.25
Rot. Bonds7

About N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide

N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 59454480) has the molecular formula C26H15ClF4N4O4S and a molecular weight of 590.94 g/mol. Its IUPAC name is N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide
PubChem CID59454480
Molecular FormulaC26H15ClF4N4O4S
Molecular Weight590.94 g/mol
Exact Mass590.04
IUPAC NameN-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide
SMILESN#Cc1c(Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C26H15ClF4N4O4S/c27-16-9-17(28)19(33-24(37)13-2-1-3-14(8-13)39-26(29,30)31)10-21(16)38-20-7-6-18-22(15(20)11-32)40-25(34-18)35-23(36)12-4-5-12/h1-3,6-10,12H,4-5H2,(H,33,37)(H,34,35,36)
InChIKeyVQYPIGOAJOTXON-UHFFFAOYSA-N
XLogP7.25
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.94
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide
CID 86644693
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
N-[2-chloro-5-[[2-(cyclopropanecarbonylamino)-3a,7a-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 143770313
methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
CID 87373966
N-[2,4-dichloro-5-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 45139569
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[4-chloro-5-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxy-2-fluorophenyl]-3-(2-cyanohexan-2-yl)benzamide
CID 143620659
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646044
N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59506915
N-[5-[[7-cyano-2-(methylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145112384
N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 89032922
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 87164314

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide (CID 59454480) is N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide is N#Cc1c(Oc2cc(NC(=O)c3cccc(OC(F)(F)F)c3)c(F)cc2Cl)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is VQYPIGOAJOTXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF4N4O4S/c27-16-9-17(28)19(33-24(37)13-2-1-3-14(8-13)39-26(29,30)31)10-21(16)38-20-7-6-18-22(15(20)11-32)40-25(34-18)35-23(36)12-4-5-12/h1-3,6-10,12H,4-5H2,(H,33,37)(H,34,35,36).
What are the key properties of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide?
N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 590.94 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59454480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).