N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide

C25H21N3OS — CID 46183745

IUPACN-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC1(c2ccc(-c3ccccc3)cc2)CC1C(=O)N/N=C/c1ccc2ncsc2c1
InChIInChI=1S/C25H21N3OS/c1-25(20-10-8-19(9-11-20)18-5-3-2-4-6-18)14-21(25)24(29)28-27-15-17-7-12-22-23(13-17)30-16-26-22/h2-13,15-16,21H,14H2,1H3,(H,28,29)/b27-15+
InChIKeyANLWHSWIYHAVKY-JFLMPSFJSA-N
MW411.53 g/mol
LogP5.39
Rot. Bonds5

About N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide

N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 46183745) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID46183745
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC NameN-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC1(c2ccc(-c3ccccc3)cc2)CC1C(=O)N/N=C/c1ccc2ncsc2c1
InChIInChI=1S/C25H21N3OS/c1-25(20-10-8-19(9-11-20)18-5-3-2-4-6-18)14-21(25)24(29)28-27-15-17-7-12-22-23(13-17)30-16-26-22/h2-13,15-16,21H,14H2,1H3,(H,28,29)/b27-15+
InChIKeyANLWHSWIYHAVKY-JFLMPSFJSA-N
XLogP5.39
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 46183745) is N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide is CC1(c2ccc(-c3ccccc3)cc2)CC1C(=O)N/N=C/c1ccc2ncsc2c1.
What is the InChIKey of N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is ANLWHSWIYHAVKY-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-25(20-10-8-19(9-11-20)18-5-3-2-4-6-18)14-21(25)24(29)28-27-15-17-7-12-22-23(13-17)30-16-26-22/h2-13,15-16,21H,14H2,1H3,(H,28,29)/b27-15+.
What are the key properties of N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide?
N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzothiazol-6-ylmethylideneamino]-2-methyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46183745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).