[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

C20H17BrN2O4S2 — CID 3132120

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C20H17BrN2O4S2/c1-12-2-7-15-17(8-12)29-20(22-15)23-18(25)10-28-11-19(26)27-9-16(24)13-3-5-14(21)6-4-13/h2-8H,9-11H2,1H3,(H,22,23,25)
InChIKeyLBIRYDZOCOFCRU-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.47
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 3132120) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID3132120
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C20H17BrN2O4S2/c1-12-2-7-15-17(8-12)29-20(22-15)23-18(25)10-28-11-19(26)27-9-16(24)13-3-5-14(21)6-4-13/h2-8H,9-11H2,1H3,(H,22,23,25)
InChIKeyLBIRYDZOCOFCRU-UHFFFAOYSA-N
XLogP4.47
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 3132120) is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is LBIRYDZOCOFCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c1-12-2-7-15-17(8-12)29-20(22-15)23-18(25)10-28-11-19(26)27-9-16(24)13-3-5-14(21)6-4-13/h2-8H,9-11H2,1H3,(H,22,23,25).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 493.40 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 3132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).