4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide

C19H16Cl2N2OS — CID 11854526

IUPAC4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(C4CC4(Cl)Cl)cc3C)ccc2s1
InChIInChI=1S/C19H16Cl2N2OS/c1-10-7-12(15-9-19(15,20)21)3-5-14(10)18(24)23-13-4-6-17-16(8-13)22-11(2)25-17/h3-8,15H,9H2,1-2H3,(H,23,24)
InChIKeyHVTKRVSDWBSNRN-UHFFFAOYSA-N
MW391.32 g/mol
LogP5.83
Rot. Bonds3

About 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide

4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide (PubChem CID 11854526) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
PubChem CID11854526
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC Name4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(C4CC4(Cl)Cl)cc3C)ccc2s1
InChIInChI=1S/C19H16Cl2N2OS/c1-10-7-12(15-9-19(15,20)21)3-5-14(10)18(24)23-13-4-6-17-16(8-13)22-11(2)25-17/h3-8,15H,9H2,1-2H3,(H,23,24)
InChIKeyHVTKRVSDWBSNRN-UHFFFAOYSA-N
XLogP5.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The IUPAC name of 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide (CID 11854526) is 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide.
What is the SMILES notation for 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The canonical SMILES for 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide is Cc1nc2cc(NC(=O)c3ccc(C4CC4(Cl)Cl)cc3C)ccc2s1.
What is the InChIKey of 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The InChIKey is HVTKRVSDWBSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS/c1-10-7-12(15-9-19(15,20)21)3-5-14(10)18(24)23-13-4-6-17-16(8-13)22-11(2)25-17/h3-8,15H,9H2,1-2H3,(H,23,24).
What are the key properties of 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide has a molecular weight of 391.32 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichlorocyclopropyl)-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide is sourced from PubChem (CID 11854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).