prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate

C14H15N3O3S — CID 54566471

IUPACprop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate
SMILESC=CCOC(=O)n1c(=NC(=O)N(C)C)sc2ccccc21
InChIInChI=1S/C14H15N3O3S/c1-4-9-20-14(19)17-10-7-5-6-8-11(10)21-13(17)15-12(18)16(2)3/h4-8H,1,9H2,2-3H3
InChIKeyZUDYYFQERNHIOD-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.46
Rot. Bonds2

About prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate

prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate (PubChem CID 54566471) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate
PubChem CID54566471
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameprop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate
SMILESC=CCOC(=O)n1c(=NC(=O)N(C)C)sc2ccccc21
InChIInChI=1S/C14H15N3O3S/c1-4-9-20-14(19)17-10-7-5-6-8-11(10)21-13(17)15-12(18)16(2)3/h4-8H,1,9H2,2-3H3
InChIKeyZUDYYFQERNHIOD-UHFFFAOYSA-N
XLogP2.46
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate?
The IUPAC name of prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate (CID 54566471) is prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate is C=CCOC(=O)n1c(=NC(=O)N(C)C)sc2ccccc21.
What is the InChIKey of prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate?
The InChIKey is ZUDYYFQERNHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-4-9-20-14(19)17-10-7-5-6-8-11(10)21-13(17)15-12(18)16(2)3/h4-8H,1,9H2,2-3H3.
What are the key properties of prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate?
prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(dimethylcarbamoylimino)-1,3-benzothiazole-3-carboxylate is sourced from PubChem (CID 54566471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).