(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C17H13IN2OS — CID 6056994

IUPAC(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C=C/c3cccc(I)c3)sc2c1
InChIInChI=1S/C17H13IN2OS/c1-11-5-7-14-15(9-11)22-17(19-14)20-16(21)8-6-12-3-2-4-13(18)10-12/h2-10H,1H3,(H,19,20,21)/b8-6+
InChIKeyJJBYCGWYRGVFJT-SOFGYWHQSA-N
MW420.28 g/mol
LogP4.86
Rot. Bonds3

About (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 6056994) has the molecular formula C17H13IN2OS and a molecular weight of 420.28 g/mol. Its IUPAC name is (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID6056994
Molecular FormulaC17H13IN2OS
Molecular Weight420.28 g/mol
Exact Mass419.98
IUPAC Name(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCc1ccc2nc(NC(=O)/C=C/c3cccc(I)c3)sc2c1
InChIInChI=1S/C17H13IN2OS/c1-11-5-7-14-15(9-11)22-17(19-14)20-16(21)8-6-12-3-2-4-13(18)10-12/h2-10H,1H3,(H,19,20,21)/b8-6+
InChIKeyJJBYCGWYRGVFJT-SOFGYWHQSA-N
XLogP4.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
(2E,4E)-N-(6-methyl-1,3-benzothiazol-2-yl)hexa-2,4-dienamide
CID 47143968
4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pent-2-enamide
CID 72689787
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23095376
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 6056994) is (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is Cc1ccc2nc(NC(=O)/C=C/c3cccc(I)c3)sc2c1.
What is the InChIKey of (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is JJBYCGWYRGVFJT-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H13IN2OS/c1-11-5-7-14-15(9-11)22-17(19-14)20-16(21)8-6-12-3-2-4-13(18)10-12/h2-10H,1H3,(H,19,20,21)/b8-6+.
What are the key properties of (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 420.28 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 6056994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).