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

C32H30N4O5S2 — CID 19320980

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

ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19320980) has the molecular formula C32H30N4O5S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19320980
• Molecular Formula: C32H30N4O5S2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.17
• IUPAC Name: ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C32H30N4O5S2/c1-3-41-29(38)18-25-19-43-32(34-25)36-28(37)20-42-26-15-9-14-24(17-26)33-31(40)27(16-23-13-8-7-10-21(23)2)35-30(39)22-11-5-4-6-12-22/h4-17,19H,3,18,20H2,1-2H3,(H,33,40)(H,35,39)(H,34,36,37)/b27-16-
• InChIKey: IPFDHHXXLXWDLT-YUMHPJSZSA-N
• XLogP: 5.70
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.70
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-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19320980) is ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is IPFDHHXXLXWDLT-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H30N4O5S2/c1-3-41-29(38)18-25-19-43-32(34-25)36-28(37)20-42-26-15-9-14-24(17-26)33-31(40)27(16-23-13-8-7-10-21(23)2)35-30(39)22-11-5-4-6-12-22/h4-17,19H,3,18,20H2,1-2H3,(H,33,40)(H,35,39)(H,34,36,37)/b27-16-.

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

ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 614.75 g/mol, XLogP of 5.70, 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-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19320980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).