5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid

C21H20Cl2N2O5S3 — CID 91584563

About 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid

5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid (PubChem CID 91584563) has the molecular formula C21H20Cl2N2O5S3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid.

Molecular Properties

• Compound Name: 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid
• PubChem CID: 91584563
• Molecular Formula: C21H20Cl2N2O5S3
• Molecular Weight: 547.51 g/mol
• Exact Mass: 545.99
• IUPAC Name: 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid
• SMILES: CCCCN1C(=CC(=CCC(=O)O)c2sc(=S)n(CC(=O)O)c2O)Sc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C21H20Cl2N2O5S3/c1-2-3-6-24-14-8-12(22)13(23)9-15(14)32-16(24)7-11(4-5-17(26)27)19-20(30)25(10-18(28)29)21(31)33-19/h4,7-9,30H,2-3,5-6,10H2,1H3,(H,26,27)(H,28,29)
• InChIKey: AAZNSZTVGGLHBO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid?

The IUPAC name of 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid (CID 91584563) is 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid.

What is the SMILES notation for 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid?

The canonical SMILES for 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid is CCCCN1C(=CC(=CCC(=O)O)c2sc(=S)n(CC(=O)O)c2O)Sc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid?

The InChIKey is AAZNSZTVGGLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S3/c1-2-3-6-24-14-8-12(22)13(23)9-15(14)32-16(24)7-11(4-5-17(26)27)19-20(30)25(10-18(28)29)21(31)33-19/h4,7-9,30H,2-3,5-6,10H2,1H3,(H,26,27)(H,28,29).

What are the key properties of 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid?

5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid has a molecular weight of 547.51 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butyl-5,6-dichloro-1,3-benzothiazol-2-ylidene)-4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]pent-3-enoic acid is sourced from PubChem (CID 91584563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).