methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

C22H19ClN2O4S — CID 38238010

About methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 38238010) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 38238010
• Molecular Formula: C22H19ClN2O4S
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.08
• IUPAC Name: methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)ccc1Cl
• InChI: InChI=1S/C22H19ClN2O4S/c1-14-24-17(13-30-14)12-29-18-7-3-15(4-8-18)5-10-21(26)25-16-6-9-20(23)19(11-16)22(27)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)/b10-5+
• InChIKey: UKVAFHWJRGVZST-BJMVGYQFSA-N
• XLogP: 5.12
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 38238010) is methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is UKVAFHWJRGVZST-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-14-24-17(13-30-14)12-29-18-7-3-15(4-8-18)5-10-21(26)25-16-6-9-20(23)19(11-16)22(27)28-2/h3-11,13H,12H2,1-2H3,(H,25,26)/b10-5+.

What are the key properties of methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 442.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 38238010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).