2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid

C17H14ClN2O6S4+ — CID 173499379

About 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid

2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 173499379) has the molecular formula C17H14ClN2O6S4+ and a molecular weight of 506.03 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 173499379
• Molecular Formula: C17H14ClN2O6S4+
• Molecular Weight: 506.03 g/mol
• Exact Mass: 504.94
• IUPAC Name: 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)N(CC(=O)O)/C(=C/c1sc3cc(Cl)sc3[n+]1CS(=O)(=O)O)S2
• InChI: InChI=1S/C17H13ClN2O6S4/c1-26-9-2-3-11-10(4-9)19(7-16(21)22)14(27-11)6-15-20(8-30(23,24)25)17-12(28-15)5-13(18)29-17/h2-6H,7-8H2,1H3,(H-,21,22,23,24,25)/p+1
• InChIKey: NBGKVOYMXQFPJI-UHFFFAOYSA-O
• XLogP: 3.75
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
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 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid (CID 173499379) is 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid is COc1ccc2c(c1)N(CC(=O)O)/C(=C/c1sc3cc(Cl)sc3[n+]1CS(=O)(=O)O)S2.

What is the InChIKey of 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is NBGKVOYMXQFPJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClN2O6S4/c1-26-9-2-3-11-10(4-9)19(7-16(21)22)14(27-11)6-15-20(8-30(23,24)25)17-12(28-15)5-13(18)29-17/h2-6H,7-8H2,1H3,(H-,21,22,23,24,25)/p+1.

What are the key properties of 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 506.03 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-chloro-3-(sulfomethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 173499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).