3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate

C20H19ClN2O6S3 — CID 58996124

About 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 58996124) has the molecular formula C20H19ClN2O6S3 and a molecular weight of 515.03 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 58996124
• Molecular Formula: C20H19ClN2O6S3
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.01
• IUPAC Name: 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate
• 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)
• InChIKey: OZXHGRKDHYTZDB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	3.98
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-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate (CID 58996124) is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate is Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1C.

What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is OZXHGRKDHYTZDB-UHFFFAOYSA-N. 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).

What are the key properties of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 515.03 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58996124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).