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

C33H31N5O7S2 — CID 19320638

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19320638) has the molecular formula C33H31N5O7S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19320638
• Molecular Formula: C33H31N5O7S2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.17
• IUPAC Name: ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C33H31N5O7S2/c1-3-28(32(42)37-33-35-24(20-46-33)19-29(39)45-4-2)47-26-12-8-11-23(18-26)34-31(41)27(36-30(40)22-9-6-5-7-10-22)17-21-13-15-25(16-14-21)38(43)44/h5-18,20,28H,3-4,19H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,42)/b27-17+
• InChIKey: NQWZLXGACFTQOF-WPWMEQJKSA-N
• XLogP: 6.08
• TPSA: 169.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (CID 19320638) is ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is NQWZLXGACFTQOF-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H31N5O7S2/c1-3-28(32(42)37-33-35-24(20-46-33)19-29(39)45-4-2)47-26-12-8-11-23(18-26)34-31(41)27(36-30(40)22-9-6-5-7-10-22)17-21-13-15-25(16-14-21)38(43)44/h5-18,20,28H,3-4,19H2,1-2H3,(H,34,41)(H,36,40)(H,35,37,42)/b27-17+.

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

ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 673.77 g/mol, XLogP of 6.08, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19320638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).