1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C18H18N2O4S2 — CID 2399569

IUPAC1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O4S2/c1-13-7-9-14(10-8-13)26(22,23)20(2)11-18(21)24-12-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11-12H2,1-2H3
InChIKeyGRKKOPBTZOBBGC-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.97
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2399569) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID2399569
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2O4S2/c1-13-7-9-14(10-8-13)26(22,23)20(2)11-18(21)24-12-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11-12H2,1-2H3
InChIKeyGRKKOPBTZOBBGC-UHFFFAOYSA-N
XLogP2.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-Dimethyl-N-(2-methylbenzo[d]thiazol-5-yl)benzenesulfonamide
CID 768655
1,3-Benzothiazol-2-ylmethyl 4-methylbenzene-1-sulfonate
CID 2333037
Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CID 84711
4-[2-(1,3-benzothiazol-2-yl)vinyl]-N,N-diethylbenzenesulfonamide
CID 10451940
2-(4-Pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 969751
2-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]-1,3-benzothiazole
CID 1252182
2-[3-(4-Morpholinylsulfonyl)phenyl]-1,3-benzothiazole
CID 1526383
Ethyl 1-[1,3-benzothiazol-2-yl(difluoro)methyl]sulfonylpiperidine-4-carboxylate
CID 2316940
3-Methyl-2-{[(4-methylphenyl)sulfonyl]methyl}-1,3-benzothiazol-3-ium methyl sulfate
CID 2840963
1,3-Benzothiazol-2-ylmethyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2997545
4-[4-(1,3-Benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 2997761
1,3-Benzothiazol-2-ylmethyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2998965

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 2399569) is 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is GRKKOPBTZOBBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-13-7-9-14(10-8-13)26(22,23)20(2)11-18(21)24-12-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 390.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2399569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).