2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide

C26H26N4O4S2 — CID 58470352

IUPAC2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)NCCNC(=O)CNC(=O)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C26H26N4O4S2/c1-36(33,34)29-13-12-27-24(32)17-28-23(31)16-25-30-26-21(19-10-6-3-7-11-19)14-20(15-22(26)35-25)18-8-4-2-5-9-18/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyBEFWMLVYVBGQMK-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.95
Rot. Bonds10

About 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide

2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide (PubChem CID 58470352) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide
PubChem CID58470352
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide
SMILESCS(=O)(=O)NCCNC(=O)CNC(=O)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)cc2s1
InChIInChI=1S/C26H26N4O4S2/c1-36(33,34)29-13-12-27-24(32)17-28-23(31)16-25-30-26-21(19-10-6-3-7-11-19)14-20(15-22(26)35-25)18-8-4-2-5-9-18/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,27,32)(H,28,31)
InChIKeyBEFWMLVYVBGQMK-UHFFFAOYSA-N
XLogP2.95
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide (CID 58470352) is 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide is CS(=O)(=O)NCCNC(=O)CNC(=O)Cc1nc2c(-c3ccccc3)cc(-c3ccccc3)cc2s1.
What is the InChIKey of 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide?
The InChIKey is BEFWMLVYVBGQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-36(33,34)29-13-12-27-24(32)17-28-23(31)16-25-30-26-21(19-10-6-3-7-11-19)14-20(15-22(26)35-25)18-8-4-2-5-9-18/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide?
2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide has a molecular weight of 522.65 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 58470352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).