(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide

C17H13N3O2S — CID 156596240

IUPAC(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide
SMILESCC(=O)c1ccc2sc(-c3cncc(/C=C\C(N)=O)c3)nc2c1
InChIInChI=1S/C17H13N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h2-9H,1H3,(H2,18,22)/b5-2-
InChIKeyIZGUNQXQUMAKAZ-DJWKRKHSSA-N
MW323.38 g/mol
LogP3.06
Rot. Bonds4

About (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide

(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 156596240) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide
PubChem CID156596240
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide
SMILESCC(=O)c1ccc2sc(-c3cncc(/C=C\C(N)=O)c3)nc2c1
InChIInChI=1S/C17H13N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h2-9H,1H3,(H2,18,22)/b5-2-
InChIKeyIZGUNQXQUMAKAZ-DJWKRKHSSA-N
XLogP3.06
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide (CID 156596240) is (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide is CC(=O)c1ccc2sc(-c3cncc(/C=C\C(N)=O)c3)nc2c1.
What is the InChIKey of (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is IZGUNQXQUMAKAZ-DJWKRKHSSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h2-9H,1H3,(H2,18,22)/b5-2-.
What are the key properties of (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide?
(Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 323.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 156596240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).