methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate

C17H18N2O4S — CID 95279728

IUPACmethyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)[C@H]3CCCO3)s2)c1
InChIInChI=1S/C17H18N2O4S/c1-22-16(21)12-5-2-4-11(8-12)9-13-10-18-17(24-13)19-15(20)14-6-3-7-23-14/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyAQORXFPNCDPREN-CQSZACIVSA-N
MW346.41 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate

methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 95279728) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID95279728
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Namemethyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cc2cnc(NC(=O)[C@H]3CCCO3)s2)c1
InChIInChI=1S/C17H18N2O4S/c1-22-16(21)12-5-2-4-11(8-12)9-13-10-18-17(24-13)19-15(20)14-6-3-7-23-14/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyAQORXFPNCDPREN-CQSZACIVSA-N
XLogP2.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate with MolForge

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Related Compounds

(2S)-N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 1143583
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 675301
methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
CID 119766767
methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 119313792
methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 120930120
N-[3-[[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 46540899
methyl 3-[[6-(oxolane-2-carbonylamino)-3-pyridinyl]amino]benzoate
CID 113035315
N-(5-methyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 2971267
methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 112812076
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110015330
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300
1-(5-benzyl-1,3-thiazol-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 99837165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate (CID 95279728) is methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate is COC(=O)c1cccc(Cc2cnc(NC(=O)[C@H]3CCCO3)s2)c1.
What is the InChIKey of methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is AQORXFPNCDPREN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-22-16(21)12-5-2-4-11(8-12)9-13-10-18-17(24-13)19-15(20)14-6-3-7-23-14/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate?
methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 346.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 95279728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).