2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid

C33H24N6O18S3 — CID 173475443

About 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid

2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid (PubChem CID 173475443) has the molecular formula C33H24N6O18S3 and a molecular weight of 888.78 g/mol. Its IUPAC name is 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid
• PubChem CID: 173475443
• Molecular Formula: C33H24N6O18S3
• Molecular Weight: 888.78 g/mol
• Exact Mass: 888.03
• IUPAC Name: 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid
• SMILES: COC1=NC(=O)NC(=O)/C1=c1\o/c(=c2\s/c(=c3\sc(=C/C(OC)=C4/Sc5cc6c(cc5N4CC(=O)O)OCO6)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)c(=O)n1CC(=O)O
• InChI: InChI=1S/C33H24N6O18S3/c1-53-14(30-36(6-17(40)41)11-3-12-13(56-10-55-12)4-15(11)58-30)5-16-26(49)38(8-19(44)45)32(59-16)23-28(51)39(9-20(46)47)31(60-23)22-27(50)37(7-18(42)43)29(57-22)21-24(48)34-33(52)35-25(21)54-2/h3-5H,6-10H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,34,48,52)/b16-5?,29-21+,30-14-,31-22-,32-23-
• InChIKey: LZDKAUUYMKLXMV-SHWCNISNSA-N
• XLogP: -1.82
• TPSA: 327.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.78
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid?

The IUPAC name of 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid (CID 173475443) is 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid.

What is the SMILES notation for 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid?

The canonical SMILES for 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid is COC1=NC(=O)NC(=O)/C1=c1\o/c(=c2\s/c(=c3\sc(=C/C(OC)=C4/Sc5cc6c(cc5N4CC(=O)O)OCO6)c(=O)n3CC(=O)O)c(=O)n2CC(=O)O)c(=O)n1CC(=O)O.

What is the InChIKey of 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid?

The InChIKey is LZDKAUUYMKLXMV-SHWCNISNSA-N. The full InChI is InChI=1S/C33H24N6O18S3/c1-53-14(30-36(6-17(40)41)11-3-12-13(56-10-55-12)4-15(11)58-30)5-16-26(49)38(8-19(44)45)32(59-16)23-28(51)39(9-20(46)47)31(60-23)22-27(50)37(7-18(42)43)29(57-22)21-24(48)34-33(52)35-25(21)54-2/h3-5H,6-10H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,34,48,52)/b16-5?,29-21+,30-14-,31-22-,32-23-.

What are the key properties of 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid?

2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid has a molecular weight of 888.78 g/mol, XLogP of -1.82, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z)-6-[2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-[(2Z)-3-(carboxymethyl)-2-(4-methoxy-2,6-dioxopyrimidin-5-ylidene)-4-oxo-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-1-methoxyethylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetic acid is sourced from PubChem (CID 173475443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).