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

C29H34ClF3N4O7S — CID 67233912

IUPAC1-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
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)N3CCC[C@H]3C(=O)OC)cc21.[Cl-]
InChIInChI=1S/C29H34F3N4O7S.ClH/c1-4-5-11-35-22-15-34(17-43-28(40)36-12-6-7-21(36)26(39)41-3)13-10-24(22)44-27(35)33-25(38)20-14-19(29(30,31)32)8-9-23(20)42-16-18(2)37;/h8-10,13-15,18,21,37H,4-7,11-12,16-17H2,1-3H3;1H/q+1;/p-1/b33-27-;/t18-,21-;/m0./s1
InChIKeyPZXHEAREIQWQJQ-XKAOWRCPSA-M
MW675.13 g/mol
LogP1.05
Rot. Bonds10

About 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

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 (PubChem CID 67233912) has the molecular formula C29H34ClF3N4O7S and a molecular weight of 675.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID67233912
Molecular FormulaC29H34ClF3N4O7S
Molecular Weight675.13 g/mol
Exact Mass674.18
IUPAC Name1-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
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)N3CCC[C@H]3C(=O)OC)cc21.[Cl-]
InChIInChI=1S/C29H34F3N4O7S.ClH/c1-4-5-11-35-22-15-34(17-43-28(40)36-12-6-7-21(36)26(39)41-3)13-10-24(22)44-27(35)33-25(38)20-14-19(29(30,31)32)8-9-23(20)42-16-18(2)37;/h8-10,13-15,18,21,37H,4-7,11-12,16-17H2,1-3H3;1H/q+1;/p-1/b33-27-;/t18-,21-;/m0./s1
InChIKeyPZXHEAREIQWQJQ-XKAOWRCPSA-M
XLogP1.05
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.13
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)N3CCC[C@H]3C(=O)OC)cc21.[Cl-].
What is the InChIKey of 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?
The InChIKey is PZXHEAREIQWQJQ-XKAOWRCPSA-M. The full InChI is InChI=1S/C29H34F3N4O7S.ClH/c1-4-5-11-35-22-15-34(17-43-28(40)36-12-6-7-21(36)26(39)41-3)13-10-24(22)44-27(35)33-25(38)20-14-19(29(30,31)32)8-9-23(20)42-16-18(2)37;/h8-10,13-15,18,21,37H,4-7,11-12,16-17H2,1-3H3;1H/q+1;/p-1/b33-27-;/t18-,21-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 675.13 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67233912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).