N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C27H28BrN3O4S2 — CID 23861158

IUPACN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(Br)cc4)C3=O)sc2c1
InChIInChI=1S/C27H28BrN3O4S2/c1-2-35-20-12-13-21-23(14-20)37-27(29-21)36-16-25(33)30(18-6-4-3-5-7-18)22-15-24(32)31(26(22)34)19-10-8-17(28)9-11-19/h8-14,18,22H,2-7,15-16H2,1H3
InChIKeyRJXIMVLXPVLEBC-UHFFFAOYSA-N
MW602.58 g/mol
LogP6.04
Rot. Bonds8

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 23861158) has the molecular formula C27H28BrN3O4S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID23861158
Molecular FormulaC27H28BrN3O4S2
Molecular Weight602.58 g/mol
Exact Mass601.07
IUPAC NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(Br)cc4)C3=O)sc2c1
InChIInChI=1S/C27H28BrN3O4S2/c1-2-35-20-12-13-21-23(14-20)37-27(29-21)36-16-25(33)30(18-6-4-3-5-7-18)22-15-24(32)31(26(22)34)19-10-8-17(28)9-11-19/h8-14,18,22H,2-7,15-16H2,1H3
InChIKeyRJXIMVLXPVLEBC-UHFFFAOYSA-N
XLogP6.04
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 23861158) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(Br)cc4)C3=O)sc2c1.
What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is RJXIMVLXPVLEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4S2/c1-2-35-20-12-13-21-23(14-20)37-27(29-21)36-16-25(33)30(18-6-4-3-5-7-18)22-15-24(32)31(26(22)34)19-10-8-17(28)9-11-19/h8-14,18,22H,2-7,15-16H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 602.58 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 23861158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).