2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate

C24H27F3N4O4S — CID 123185932

IUPAC2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate
SMILESCCCCn1/c(=N/C(=O)c2cc(OC(C)(C)OC(=O)[C@@H](C)N)ccc2C(F)(F)F)sc2ccncc21
InChIInChI=1S/C24H27F3N4O4S/c1-5-6-11-31-18-13-29-10-9-19(18)36-22(31)30-20(32)16-12-15(7-8-17(16)24(25,26)27)34-23(3,4)35-21(33)14(2)28/h7-10,12-14H,5-6,11,28H2,1-4H3/b30-22-/t14-/m1/s1
InChIKeyJHPKABSGYKWTEV-RSGQNOTISA-N
MW524.57 g/mol
LogP4.66
Rot. Bonds8

About 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate

2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate (PubChem CID 123185932) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate.

Molecular Properties

Compound Name2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate
PubChem CID123185932
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate
SMILESCCCCn1/c(=N/C(=O)c2cc(OC(C)(C)OC(=O)[C@@H](C)N)ccc2C(F)(F)F)sc2ccncc21
InChIInChI=1S/C24H27F3N4O4S/c1-5-6-11-31-18-13-29-10-9-19(18)36-22(31)30-20(32)16-12-15(7-8-17(16)24(25,26)27)34-23(3,4)35-21(33)14(2)28/h7-10,12-14H,5-6,11,28H2,1-4H3/b30-22-/t14-/m1/s1
InChIKeyJHPKABSGYKWTEV-RSGQNOTISA-N
XLogP4.66
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(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
[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53241820
[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-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796193
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
[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
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
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
4-propan-2-yloxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983790
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate?
The IUPAC name of 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate (CID 123185932) is 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate.
What is the SMILES notation for 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate?
The canonical SMILES for 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate is CCCCn1/c(=N/C(=O)c2cc(OC(C)(C)OC(=O)[C@@H](C)N)ccc2C(F)(F)F)sc2ccncc21.
What is the InChIKey of 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate?
The InChIKey is JHPKABSGYKWTEV-RSGQNOTISA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-5-6-11-31-18-13-29-10-9-19(18)36-22(31)30-20(32)16-12-15(7-8-17(16)24(25,26)27)34-23(3,4)35-21(33)14(2)28/h7-10,12-14H,5-6,11,28H2,1-4H3/b30-22-/t14-/m1/s1.
What are the key properties of 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate?
2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate has a molecular weight of 524.57 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate is sourced from PubChem (CID 123185932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).