methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

C19H21N3O5S2 — CID 26410681

IUPACmethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C19H21N3O5S2/c1-11-20-15-8-12(4-5-17(15)29-11)26-10-13-9-16(22-27-13)18(23)21-14(6-7-28-3)19(24)25-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyDEOKEZNHRSJZGW-AWEZNQCLSA-N
MW435.53 g/mol
LogP3.20
Rot. Bonds9

About methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 26410681) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID26410681
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C19H21N3O5S2/c1-11-20-15-8-12(4-5-17(15)29-11)26-10-13-9-16(22-27-13)18(23)21-14(6-7-28-3)19(24)25-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyDEOKEZNHRSJZGW-AWEZNQCLSA-N
XLogP3.20
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 26410681) is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1.
What is the InChIKey of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DEOKEZNHRSJZGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-11-20-15-8-12(4-5-17(15)29-11)26-10-13-9-16(22-27-13)18(23)21-14(6-7-28-3)19(24)25-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 435.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 26410681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).