N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

C19H16IN3O2S — CID 4304014

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H16IN3O2S/c1-3-10-23-16-9-8-13(21-12(2)24)11-17(16)26-19(23)22-18(25)14-6-4-5-7-15(14)20/h3-9,11H,1,10H2,2H3,(H,21,24)/b22-19-
InChIKeyDTRAONORROOXKO-QOCHGBHMSA-N
MW477.33 g/mol
LogP4.19
Rot. Bonds4

About N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (PubChem CID 4304014) has the molecular formula C19H16IN3O2S and a molecular weight of 477.33 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
PubChem CID4304014
Molecular FormulaC19H16IN3O2S
Molecular Weight477.33 g/mol
Exact Mass477.00
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H16IN3O2S/c1-3-10-23-16-9-8-13(21-12(2)24)11-17(16)26-19(23)22-18(25)14-6-4-5-7-15(14)20/h3-9,11H,1,10H2,2H3,(H,21,24)/b22-19-
InChIKeyDTRAONORROOXKO-QOCHGBHMSA-N
XLogP4.19
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3404226
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4295262
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 3479716
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 4671616
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40951814
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (CID 4304014) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is C=CCn1/c(=N/C(=O)c2ccccc2I)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The InChIKey is DTRAONORROOXKO-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16IN3O2S/c1-3-10-23-16-9-8-13(21-12(2)24)11-17(16)26-19(23)22-18(25)14-6-4-5-7-15(14)20/h3-9,11H,1,10H2,2H3,(H,21,24)/b22-19-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide has a molecular weight of 477.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is sourced from PubChem (CID 4304014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).