2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide

C26H24N2O2S — CID 143671200

IUPAC2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3(C)CC3(C3=CCC=CC=C3)c3ccccc3)nc12
InChIInChI=1S/C26H24N2O2S/c1-25(23(29)28-24-27-22-20(30-2)15-10-16-21(22)31-24)17-26(25,19-13-8-5-9-14-19)18-11-6-3-4-7-12-18/h3-6,8-16H,7,17H2,1-2H3,(H,27,28,29)
InChIKeyZKRBJJWJWPOMGE-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.03
Rot. Bonds5

About 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide

2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 143671200) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide
PubChem CID143671200
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc2sc(NC(=O)C3(C)CC3(C3=CCC=CC=C3)c3ccccc3)nc12
InChIInChI=1S/C26H24N2O2S/c1-25(23(29)28-24-27-22-20(30-2)15-10-16-21(22)31-24)17-26(25,19-13-8-5-9-14-19)18-11-6-3-4-7-12-18/h3-6,8-16H,7,17H2,1-2H3,(H,27,28,29)
InChIKeyZKRBJJWJWPOMGE-UHFFFAOYSA-N
XLogP6.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide (CID 143671200) is 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide is COc1cccc2sc(NC(=O)C3(C)CC3(C3=CCC=CC=C3)c3ccccc3)nc12.
What is the InChIKey of 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZKRBJJWJWPOMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-25(23(29)28-24-27-22-20(30-2)15-10-16-21(22)31-24)17-26(25,19-13-8-5-9-14-19)18-11-6-3-4-7-12-18/h3-6,8-16H,7,17H2,1-2H3,(H,27,28,29).
What are the key properties of 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide?
2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,4,6-trien-1-yl-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143671200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).