[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate

C27H34F3N4O6S+ — CID 53241931

IUPAC[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)NCCCOC)cc21
InChIInChI=1S/C27H33F3N4O6S/c1-4-5-11-34-21-15-33(17-40-26(37)31-10-6-13-38-3)12-9-23(21)41-25(34)32-24(36)20-14-19(27(28,29)30)7-8-22(20)39-16-18(2)35/h7-9,12,14-15,18,35H,4-6,10-11,13,16-17H2,1-3H3/p+1/b32-25-/t18-/m0/s1
InChIKeyOWKQRVHJMMYIKD-QLAUXDAMSA-O
MW599.65 g/mol
LogP4.03
Rot. Bonds13

About [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate

[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate (PubChem CID 53241931) has the molecular formula C27H34F3N4O6S+ and a molecular weight of 599.65 g/mol. Its IUPAC name is [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Name[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate
PubChem CID53241931
Molecular FormulaC27H34F3N4O6S+
Molecular Weight599.65 g/mol
Exact Mass599.21
IUPAC Name[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)NCCCOC)cc21
InChIInChI=1S/C27H33F3N4O6S/c1-4-5-11-34-21-15-33(17-40-26(37)31-10-6-13-38-3)12-9-23(21)41-25(34)32-24(36)20-14-19(27(28,29)30)7-8-22(20)39-16-18(2)35/h7-9,12,14-15,18,35H,4-6,10-11,13,16-17H2,1-3H3/p+1/b32-25-/t18-/m0/s1
InChIKeyOWKQRVHJMMYIKD-QLAUXDAMSA-O
XLogP4.03
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate?
The IUPAC name of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate (CID 53241931) is [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate.
What is the SMILES notation for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate?
The canonical SMILES for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)NCCCOC)cc21.
What is the InChIKey of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate?
The InChIKey is OWKQRVHJMMYIKD-QLAUXDAMSA-O. The full InChI is InChI=1S/C27H33F3N4O6S/c1-4-5-11-34-21-15-33(17-40-26(37)31-10-6-13-38-3)12-9-23(21)41-25(34)32-24(36)20-14-19(27(28,29)30)7-8-22(20)39-16-18(2)35/h7-9,12,14-15,18,35H,4-6,10-11,13,16-17H2,1-3H3/p+1/b32-25-/t18-/m0/s1.
What are the key properties of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate?
[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate has a molecular weight of 599.65 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 53241931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).