prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate

C17H12INO2S — CID 95909675

IUPACprop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1
InChIInChI=1S/C17H12INO2S/c1-2-9-21-17(20)12-5-8-14-15(10-12)22-16(19-14)11-3-6-13(18)7-4-11/h2-8,10H,1,9H2
InChIKeyBNQRPMQZULBHNW-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.91
Rot. Bonds4

About prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate

prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 95909675) has the molecular formula C17H12INO2S and a molecular weight of 421.26 g/mol. Its IUPAC name is prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
PubChem CID95909675
Molecular FormulaC17H12INO2S
Molecular Weight421.26 g/mol
Exact Mass420.96
IUPAC Nameprop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1
InChIInChI=1S/C17H12INO2S/c1-2-9-21-17(20)12-5-8-14-15(10-12)22-16(19-14)11-3-6-13(18)7-4-11/h2-8,10H,1,9H2
InChIKeyBNQRPMQZULBHNW-UHFFFAOYSA-N
XLogP4.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.91
H-Bond Donors ≤ 50
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

prop-2-enyl 2-(4-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95909677
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
6-(bromomethyl)-2-(4-iodophenyl)-1,3-benzothiazole
CID 95930199
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
prop-2-ynyl 4-(1,3-benzothiazol-2-yl)benzoate
CID 95909315
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate (CID 95909675) is prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate is C=CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1.
What is the InChIKey of prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is BNQRPMQZULBHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO2S/c1-2-9-21-17(20)12-5-8-14-15(10-12)22-16(19-14)11-3-6-13(18)7-4-11/h2-8,10H,1,9H2.
What are the key properties of prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate?
prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 421.26 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-iodophenyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 95909675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).