3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

C17H18N4OS — CID 7891656

IUPAC3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCN(C)c1cccc(C(=O)N/N=c2/sc3ccccc3n2C)c1
InChIInChI=1S/C17H18N4OS/c1-20(2)13-8-6-7-12(11-13)16(22)18-19-17-21(3)14-9-4-5-10-15(14)23-17/h4-11H,1-3H3,(H,18,22)/b19-17+
InChIKeyKVXUNNGAUAOGRD-HTXNQAPBSA-N
MW326.43 g/mol
LogP2.55
Rot. Bonds3

About 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (PubChem CID 7891656) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
PubChem CID7891656
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCN(C)c1cccc(C(=O)N/N=c2/sc3ccccc3n2C)c1
InChIInChI=1S/C17H18N4OS/c1-20(2)13-8-6-7-12(11-13)16(22)18-19-17-21(3)14-9-4-5-10-15(14)23-17/h4-11H,1-3H3,(H,18,22)/b19-17+
InChIKeyKVXUNNGAUAOGRD-HTXNQAPBSA-N
XLogP2.55
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (CID 7891656) is 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is CN(C)c1cccc(C(=O)N/N=c2/sc3ccccc3n2C)c1.
What is the InChIKey of 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The InChIKey is KVXUNNGAUAOGRD-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20(2)13-8-6-7-12(11-13)16(22)18-19-17-21(3)14-9-4-5-10-15(14)23-17/h4-11H,1-3H3,(H,18,22)/b19-17+.
What are the key properties of 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide has a molecular weight of 326.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is sourced from PubChem (CID 7891656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).