(4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid

C18H17Cl2N2O6PS3 — CID 59600910

About (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid

(4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid (PubChem CID 59600910) has the molecular formula C18H17Cl2N2O6PS3 and a molecular weight of 555.42 g/mol. Its IUPAC name is (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid
• PubChem CID: 59600910
• Molecular Formula: C18H17Cl2N2O6PS3
• Molecular Weight: 555.42 g/mol
• Exact Mass: 553.94
• IUPAC Name: (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid
• SMILES: CCN1/C(=C/C(CCC(=O)O)=C2/SC(=S)N(CP(=O)(O)O)C2=O)Sc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C18H17Cl2N2O6PS3/c1-2-21-12-6-10(19)11(20)7-13(12)31-14(21)5-9(3-4-15(23)24)16-17(25)22(18(30)32-16)8-29(26,27)28/h5-7H,2-4,8H2,1H3,(H,23,24)(H2,26,27,28)/b14-5-,16-9+
• InChIKey: KGKJOSNVNJFKQF-ZXDNEXFESA-N
• XLogP: 4.88
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid?

The IUPAC name of (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid (CID 59600910) is (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid.

What is the SMILES notation for (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid?

The canonical SMILES for (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid is CCN1/C(=C/C(CCC(=O)O)=C2/SC(=S)N(CP(=O)(O)O)C2=O)Sc2cc(Cl)c(Cl)cc21.

What is the InChIKey of (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid?

The InChIKey is KGKJOSNVNJFKQF-ZXDNEXFESA-N. The full InChI is InChI=1S/C18H17Cl2N2O6PS3/c1-2-21-12-6-10(19)11(20)7-13(12)31-14(21)5-9(3-4-15(23)24)16-17(25)22(18(30)32-16)8-29(26,27)28/h5-7H,2-4,8H2,1H3,(H,23,24)(H2,26,27,28)/b14-5-,16-9+.

What are the key properties of (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid?

(4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid has a molecular weight of 555.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5Z)-5-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-[4-oxo-3-(phosphonomethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]pentanoic acid is sourced from PubChem (CID 59600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).