3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate

C18H14Cl2N2O5S4 — CID 20744028

About 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20744028) has the molecular formula C18H14Cl2N2O5S4 and a molecular weight of 537.49 g/mol. Its IUPAC name is 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 20744028
• Molecular Formula: C18H14Cl2N2O5S4
• Molecular Weight: 537.49 g/mol
• Exact Mass: 535.92
• IUPAC Name: 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=C(O)C[n+]1c(/C=C2\Sc3cc(Cl)ccc3N2CCCS(=O)(=O)[O-])sc2cc(Cl)sc21
• InChI: InChI=1S/C18H14Cl2N2O5S4/c19-10-2-3-11-12(6-10)28-15(21(11)4-1-5-31(25,26)27)8-16-22(9-17(23)24)18-13(29-16)7-14(20)30-18/h2-3,6-8H,1,4-5,9H2,(H-,23,24,25,26,27)
• InChIKey: PXTGPPUBLHUXFS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20744028) is 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=C(O)C[n+]1c(/C=C2\Sc3cc(Cl)ccc3N2CCCS(=O)(=O)[O-])sc2cc(Cl)sc21.

What is the InChIKey of 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is PXTGPPUBLHUXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S4/c19-10-2-3-11-12(6-10)28-15(21(11)4-1-5-31(25,26)27)8-16-22(9-17(23)24)18-13(29-16)7-14(20)30-18/h2-3,6-8H,1,4-5,9H2,(H-,23,24,25,26,27).

What are the key properties of 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 537.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[3-(carboxymethyl)-5-chlorothieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20744028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).