(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide

C16H16N4OS2 — CID 131903039

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide
SMILESCSc1ncc(CNC(=O)/C=C/c2nc3ccccc3s2)n1C
InChIInChI=1S/C16H16N4OS2/c1-20-11(10-18-16(20)22-2)9-17-14(21)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-8,10H,9H2,1-2H3,(H,17,21)/b8-7+
InChIKeyKVWGSRQXCWHRSQ-BQYQJAHWSA-N
MW344.47 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide (PubChem CID 131903039) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide
PubChem CID131903039
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide
SMILESCSc1ncc(CNC(=O)/C=C/c2nc3ccccc3s2)n1C
InChIInChI=1S/C16H16N4OS2/c1-20-11(10-18-16(20)22-2)9-17-14(21)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-8,10H,9H2,1-2H3,(H,17,21)/b8-7+
InChIKeyKVWGSRQXCWHRSQ-BQYQJAHWSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide (CID 131903039) is (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide is CSc1ncc(CNC(=O)/C=C/c2nc3ccccc3s2)n1C.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide?
The InChIKey is KVWGSRQXCWHRSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-20-11(10-18-16(20)22-2)9-17-14(21)7-8-15-19-12-5-3-4-6-13(12)23-15/h3-8,10H,9H2,1-2H3,(H,17,21)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide has a molecular weight of 344.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 131903039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).