(E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C25H20N4O2S2 — CID 11213619

About (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 11213619) has the molecular formula C25H20N4O2S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 11213619
• Molecular Formula: C25H20N4O2S2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.10
• IUPAC Name: (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nnc(CN3c4ccccc4Sc4ccccc43)s2)cc1
• InChI: InChI=1S/C25H20N4O2S2/c1-31-18-13-10-17(11-14-18)12-15-23(30)26-25-28-27-24(33-25)16-29-19-6-2-4-8-21(19)32-22-9-5-3-7-20(22)29/h2-15H,16H2,1H3,(H,26,28,30)/b15-12+
• InChIKey: OGBVHIYUYGBUOV-NTCAYCPXSA-N
• XLogP: 6.00
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 11213619) is (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nnc(CN3c4ccccc4Sc4ccccc43)s2)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is OGBVHIYUYGBUOV-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H20N4O2S2/c1-31-18-13-10-17(11-14-18)12-15-23(30)26-25-28-27-24(33-25)16-29-19-6-2-4-8-21(19)32-22-9-5-3-7-20(22)29/h2-15H,16H2,1H3,(H,26,28,30)/b15-12+.

What are the key properties of (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 472.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-N-[5-(phenothiazin-10-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 11213619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).