N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide

C22H24F2N2O3S — CID 168796194

IUPACN-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)F)ccc2OC[C@H](C)O)sc2ccccc21
InChIInChI=1S/C22H24F2N2O3S/c1-3-4-11-26-17-7-5-6-8-19(17)30-22(26)25-21(28)16-12-15(20(23)24)9-10-18(16)29-13-14(2)27/h5-10,12,14,20,27H,3-4,11,13H2,1-2H3/b25-22-/t14-/m0/s1
InChIKeyBVJJPKSSUICRQT-JFVDAPMUSA-N
MW434.51 g/mol
LogP4.94
Rot. Bonds8

About N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide

N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide (PubChem CID 168796194) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide.

Molecular Properties

Compound NameN-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
PubChem CID168796194
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)F)ccc2OC[C@H](C)O)sc2ccccc21
InChIInChI=1S/C22H24F2N2O3S/c1-3-4-11-26-17-7-5-6-8-19(17)30-22(26)25-21(28)16-12-15(20(23)24)9-10-18(16)29-13-14(2)27/h5-10,12,14,20,27H,3-4,11,13H2,1-2H3/b25-22-/t14-/m0/s1
InChIKeyBVJJPKSSUICRQT-JFVDAPMUSA-N
XLogP4.94
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate
CID 53241706
N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796193
[4-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-2,6-dimethylphenyl] acetate
CID 53241823
1-O-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate chloride
CID 67233912
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
CID 123949245
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243
N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984193
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide?
The IUPAC name of N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide (CID 168796194) is N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide.
What is the SMILES notation for N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide?
The canonical SMILES for N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide is CCCCn1/c(=N/C(=O)c2cc(C(F)F)ccc2OC[C@H](C)O)sc2ccccc21.
What is the InChIKey of N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide?
The InChIKey is BVJJPKSSUICRQT-JFVDAPMUSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-3-4-11-26-17-7-5-6-8-19(17)30-22(26)25-21(28)16-12-15(20(23)24)9-10-18(16)29-13-14(2)27/h5-10,12,14,20,27H,3-4,11,13H2,1-2H3/b25-22-/t14-/m0/s1.
What are the key properties of N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide?
N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide has a molecular weight of 434.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide is sourced from PubChem (CID 168796194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).