3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C31H33ClN2O3S3 — CID 59931832

About 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59931832) has the molecular formula C31H33ClN2O3S3 and a molecular weight of 613.27 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 59931832
• Molecular Formula: C31H33ClN2O3S3
• Molecular Weight: 613.27 g/mol
• Exact Mass: 612.13
• IUPAC Name: 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCN1C(=CC2=C/C(=C\C=C\c3sc4ccccc4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C31H33ClN2O3S3/c1-4-33-26-19-24(32)13-14-28(26)39-30(33)18-23-17-22(20-31(2,3)21-23)9-7-12-29-34(15-8-16-40(35,36)37)25-10-5-6-11-27(25)38-29/h5-7,9-14,17-19H,4,8,15-16,20-21H2,1-3H3
• InChIKey: BESYZQKXBBCRLW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.27
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 59931832) is 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCN1C(=CC2=C/C(=C\C=C\c3sc4ccccc4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is BESYZQKXBBCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S3/c1-4-33-26-19-24(32)13-14-28(26)39-30(33)18-23-17-22(20-31(2,3)21-23)9-7-12-29-34(15-8-16-40(35,36)37)25-10-5-6-11-27(25)38-29/h5-7,9-14,17-19H,4,8,15-16,20-21H2,1-3H3.

What are the key properties of 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 613.27 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59931832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).