1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

C20H20N2O3S2 — CID 7953638

IUPAC1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@H](C)C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O3S2/c1-13-7-9-15(10-8-13)21-18(23)12-26-14(2)20(24)25-11-19-22-16-5-3-4-6-17(16)27-19/h3-10,14H,11-12H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyDJIYCBBKRJRHFO-CQSZACIVSA-N
MW400.53 g/mol
LogP4.41
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate

1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7953638) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7953638
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)CS[C@H](C)C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O3S2/c1-13-7-9-15(10-8-13)21-18(23)12-26-14(2)20(24)25-11-19-22-16-5-3-4-6-17(16)27-19/h3-10,14H,11-12H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyDJIYCBBKRJRHFO-CQSZACIVSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
CID 60546140
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
2-[(2S,4S)-4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51942006
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
CID 42938023
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41295015
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 7953638) is 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is DJIYCBBKRJRHFO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-7-9-15(10-8-13)21-18(23)12-26-14(2)20(24)25-11-19-22-16-5-3-4-6-17(16)27-19/h3-10,14H,11-12H2,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate?
1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 400.53 g/mol, XLogP of 4.41, 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 (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7953638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).