phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

C20H18N2O4S2 — CID 4279449

IUPACphenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C20H18N2O4S2/c1-13-7-8-15-17(9-13)28-20(21-15)22-18(24)11-27-12-19(25)26-10-16(23)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,24)
InChIKeyOBXJBYRBSPQDSP-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.70
Rot. Bonds8

About phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 4279449) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namephenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID4279449
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Namephenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C20H18N2O4S2/c1-13-7-8-15-17(9-13)28-20(21-15)22-18(24)11-27-12-19(25)26-10-16(23)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,24)
InChIKeyOBXJBYRBSPQDSP-UHFFFAOYSA-N
XLogP3.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141
2-(4-Bromophenyl)-2-oxoethyl ({2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)acetate
CID 3132120
Ethyl 2-butyramidobenzo[d]thiazole-6-carboxylate
CID 4183099
Methyl 2-(pentanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4230575
Methyl 2-pivalamidobenzo[d]thiazole-6-carboxylate
CID 4461872
Ethyl 6-methyl-4-({[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16032891

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 4279449) is phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1.
What is the InChIKey of phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is OBXJBYRBSPQDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-13-7-8-15-17(9-13)28-20(21-15)22-18(24)11-27-12-19(25)26-10-16(23)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,24).
What are the key properties of phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 414.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4279449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).