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

C20H19N3O3S — CID 4671616

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H19N3O3S/c1-4-10-23-17-9-8-15(21-13(2)24)12-18(17)27-20(23)22-19(25)14-6-5-7-16(11-14)26-3/h4-9,11-12H,1,10H2,2-3H3,(H,21,24)/b22-20-
InChIKeySPPREZDXKLCCSQ-XDOYNYLZSA-N
MW381.46 g/mol
LogP3.60
Rot. Bonds5

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

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide (PubChem CID 4671616) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
PubChem CID4671616
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H19N3O3S/c1-4-10-23-17-9-8-15(21-13(2)24)12-18(17)27-20(23)22-19(25)14-6-5-7-16(11-14)26-3/h4-9,11-12H,1,10H2,2-3H3,(H,21,24)/b22-20-
InChIKeySPPREZDXKLCCSQ-XDOYNYLZSA-N
XLogP3.60
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
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)naphthalene-1-carboxamide
CID 3404226
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)-2-iodobenzamide
CID 4304014
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 4122209
3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043014
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4619147
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide (CID 4671616) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide is C=CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide?
The InChIKey is SPPREZDXKLCCSQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-4-10-23-17-9-8-15(21-13(2)24)12-18(17)27-20(23)22-19(25)14-6-5-7-16(11-14)26-3/h4-9,11-12H,1,10H2,2-3H3,(H,21,24)/b22-20-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide has a molecular weight of 381.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide is sourced from PubChem (CID 4671616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).