1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate

C19H20N2O4S2 — CID 7976980

IUPAC1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H20N2O4S2/c1-13-7-8-17(14(2)11-13)27(23,24)20-10-9-19(22)25-12-18-21-15-5-3-4-6-16(15)26-18/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyLKEBDOPDUBPYBC-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.32
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate

1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7976980) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7976980
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H20N2O4S2/c1-13-7-8-17(14(2)11-13)27(23,24)20-10-9-19(22)25-12-18-21-15-5-3-4-6-16(15)26-18/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyLKEBDOPDUBPYBC-UHFFFAOYSA-N
XLogP3.32
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614518
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7977297
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
CID 39622457
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976985
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352525

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate (CID 7976980) is 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is LKEBDOPDUBPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-7-8-17(14(2)11-13)27(23,24)20-10-9-19(22)25-12-18-21-15-5-3-4-6-16(15)26-18/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 404.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7976980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).