2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

C20H20ClN2O6S3+ — CID 58996125

About 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 58996125) has the molecular formula C20H20ClN2O6S3+ and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 58996125
• Molecular Formula: C20H20ClN2O6S3+
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.02
• IUPAC Name: 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
• SMILES: Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CCCS(=O)(=O)O)c2c1C
• InChI: InChI=1S/C20H19ClN2O6S3/c1-11-12(2)30-20-19(11)22(6-3-7-32(26,27)28)16(29-20)9-17-23(10-18(24)25)14-8-13(21)4-5-15(14)31-17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H-,24,25,26,27,28)/p+1
• InChIKey: OZXHGRKDHYTZDB-UHFFFAOYSA-O
• XLogP: 4.33
• TPSA: 111.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 58996125) is 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CCCS(=O)(=O)O)c2c1C.

What is the InChIKey of 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is OZXHGRKDHYTZDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O6S3/c1-11-12(2)30-20-19(11)22(6-3-7-32(26,27)28)16(29-20)9-17-23(10-18(24)25)14-8-13(21)4-5-15(14)31-17/h4-5,8-9H,3,6-7,10H2,1-2H3,(H-,24,25,26,27,28)/p+1.

What are the key properties of 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid?

2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 516.04 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[5,6-dimethyl-1-(3-sulfopropyl)thieno[3,2-d][1,3]oxazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 58996125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).