methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate

C17H20N2O6S — CID 171888511

IUPACmethyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(O)C(O)CCNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C17H20N2O6S/c1-24-16(22)13-9-19-15(26-13)14(21)12(20)7-8-18-17(23)25-10-11-5-3-2-4-6-11/h2-6,9,12,14,20-21H,7-8,10H2,1H3,(H,18,23)
InChIKeySKXWVGKGCOXETM-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.64
Rot. Bonds8

About methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate

methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate (PubChem CID 171888511) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
PubChem CID171888511
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Namemethyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(O)C(O)CCNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C17H20N2O6S/c1-24-16(22)13-9-19-15(26-13)14(21)12(20)7-8-18-17(23)25-10-11-5-3-2-4-6-11/h2-6,9,12,14,20-21H,7-8,10H2,1H3,(H,18,23)
InChIKeySKXWVGKGCOXETM-UHFFFAOYSA-N
XLogP1.64
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887904
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
CID 171888280
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate (CID 171888511) is methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C(O)C(O)CCNC(=O)OCc2ccccc2)s1.
What is the InChIKey of methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate?
The InChIKey is SKXWVGKGCOXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-24-16(22)13-9-19-15(26-13)14(21)12(20)7-8-18-17(23)25-10-11-5-3-2-4-6-11/h2-6,9,12,14,20-21H,7-8,10H2,1H3,(H,18,23).
What are the key properties of methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate?
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171888511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).