(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid

C23H22Cl2N4O7S — CID 143139752

About (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid (PubChem CID 143139752) has the molecular formula C23H22Cl2N4O7S and a molecular weight of 569.42 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
• PubChem CID: 143139752
• Molecular Formula: C23H22Cl2N4O7S
• Molecular Weight: 569.42 g/mol
• Exact Mass: 568.06
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
• SMILES: O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CCNC(=O)[C@@H]2CSC(=O)N2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C23H22Cl2N4O7S/c24-14-8-12(10-27-18(30)4-3-13-2-1-7-36-13)9-15(25)19(14)21(32)28-16(22(33)34)5-6-26-20(31)17-11-37-23(35)29-17/h1-4,7-9,16-17H,5-6,10-11H2,(H,26,31)(H,27,30)(H,28,32)(H,29,35)(H,33,34)/b4-3+/t16-,17-/m0/s1
• InChIKey: ZCXWPMLZLZCBQB-RYTMFUSVSA-N
• XLogP: 2.43
• TPSA: 166.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid (CID 143139752) is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CCNC(=O)[C@@H]2CSC(=O)N2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?

The InChIKey is ZCXWPMLZLZCBQB-RYTMFUSVSA-N. The full InChI is InChI=1S/C23H22Cl2N4O7S/c24-14-8-12(10-27-18(30)4-3-13-2-1-7-36-13)9-15(25)19(14)21(32)28-16(22(33)34)5-6-26-20(31)17-11-37-23(35)29-17/h1-4,7-9,16-17H,5-6,10-11H2,(H,26,31)(H,27,30)(H,28,32)(H,29,35)(H,33,34)/b4-3+/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid?

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid has a molecular weight of 569.42 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 143139752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).