ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

C33H32N4O5S2 — CID 19715155

About ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19715155) has the molecular formula C33H32N4O5S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19715155
• Molecular Formula: C33H32N4O5S2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.18
• IUPAC Name: ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C33H32N4O5S2/c1-4-42-29(38)19-26-20-43-33(35-26)37-30(39)22(3)44-27-16-14-25(15-17-27)34-32(41)28(18-23-12-10-21(2)11-13-23)36-31(40)24-8-6-5-7-9-24/h5-18,20,22H,4,19H2,1-3H3,(H,34,41)(H,36,40)(H,35,37,39)/b28-18-
• InChIKey: CSQKXKPWASYJEH-VEILYXNESA-N
• XLogP: 6.09
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 19715155) is ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)n1.

What is the InChIKey of ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is CSQKXKPWASYJEH-VEILYXNESA-N. The full InChI is InChI=1S/C33H32N4O5S2/c1-4-42-29(38)19-26-20-43-33(35-26)37-30(39)22(3)44-27-16-14-25(15-17-27)34-32(41)28(18-23-12-10-21(2)11-13-23)36-31(40)24-8-6-5-7-9-24/h5-18,20,22H,4,19H2,1-3H3,(H,34,41)(H,36,40)(H,35,37,39)/b28-18-.

What are the key properties of ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 628.78 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19715155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).