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

C32H29ClN4O5S2 — CID 19713616

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

ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19713616) has the molecular formula C32H29ClN4O5S2 and a molecular weight of 649.19 g/mol. Its IUPAC name is ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)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-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19713616
• Molecular Formula: C32H29ClN4O5S2
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.13
• IUPAC Name: ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)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(Cl)cc3)NC(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C32H29ClN4O5S2/c1-3-42-28(38)18-25-19-43-32(35-25)37-29(39)20(2)44-26-15-13-24(14-16-26)34-31(41)27(17-21-9-11-23(33)12-10-21)36-30(40)22-7-5-4-6-8-22/h4-17,19-20H,3,18H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,39)/b27-17-
• InChIKey: IUIJVVCBQQZRME-PKAZHMFMSA-N
• XLogP: 6.43
• 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	649.19
LogP ≤ 5	6.43
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-chlorophenyl)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-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 19713616) is ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)cc3)NC(=O)c3ccccc3)cc2)n1.

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

The InChIKey is IUIJVVCBQQZRME-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H29ClN4O5S2/c1-3-42-28(38)18-25-19-43-32(35-25)37-29(39)20(2)44-26-15-13-24(14-16-26)34-31(41)27(17-21-9-11-23(33)12-10-21)36-30(40)22-7-5-4-6-8-22/h4-17,19-20H,3,18H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,39)/b27-17-.

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

ethyl 2-[2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 649.19 g/mol, XLogP of 6.43, 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-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19713616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).