1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C16H17N3O5S2 — CID 8614518

IUPAC1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O5S2/c1-10-16(11(2)24-19-10)26(21,22)17-8-7-15(20)23-9-14-18-12-5-3-4-6-13(12)25-14/h3-6,17H,7-9H2,1-2H3
InChIKeyCVCOIONUFWOYNS-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.31
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8614518) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8614518
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O5S2/c1-10-16(11(2)24-19-10)26(21,22)17-8-7-15(20)23-9-14-18-12-5-3-4-6-13(12)25-14/h3-6,17H,7-9H2,1-2H3
InChIKeyCVCOIONUFWOYNS-UHFFFAOYSA-N
XLogP2.31
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614486
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]propanamide
CID 9032989
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9042128
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972831

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8614518) is 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is Cc1noc(C)c1S(=O)(=O)NCCC(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is CVCOIONUFWOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-10-16(11(2)24-19-10)26(21,22)17-8-7-15(20)23-9-14-18-12-5-3-4-6-13(12)25-14/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 395.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8614518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).