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

C33H33N5O5S2 — CID 19319828

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19319828) has the molecular formula C33H33N5O5S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19319828
• Molecular Formula: C33H33N5O5S2
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.19
• IUPAC Name: ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C33H33N5O5S2/c1-4-43-30(40)19-25-20-45-33(35-25)37-29(39)21-44-27-12-8-11-24(18-27)34-32(42)28(36-31(41)23-9-6-5-7-10-23)17-22-13-15-26(16-14-22)38(2)3/h5-18,20H,4,19,21H2,1-3H3,(H,34,42)(H,36,41)(H,35,37,39)/b28-17+
• InChIKey: GWHPPLUUOBQUQV-OGLMXYFKSA-N
• XLogP: 5.46
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19319828) is ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is GWHPPLUUOBQUQV-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H33N5O5S2/c1-4-43-30(40)19-25-20-45-33(35-25)37-29(39)21-44-27-12-8-11-24(18-27)34-32(42)28(36-31(41)23-9-6-5-7-10-23)17-22-13-15-26(16-14-22)38(2)3/h5-18,20H,4,19,21H2,1-3H3,(H,34,42)(H,36,41)(H,35,37,39)/b28-17+.

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

ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 643.79 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19319828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).