2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium

C32H26ClN2OS3+ — CID 72608112

About 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium

2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 72608112) has the molecular formula C32H26ClN2OS3+ and a molecular weight of 586.23 g/mol. Its IUPAC name is 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium
• PubChem CID: 72608112
• Molecular Formula: C32H26ClN2OS3+
• Molecular Weight: 586.23 g/mol
• Exact Mass: 585.09
• IUPAC Name: 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium
• SMILES: C=CSc1ccc2sc(C=CC=C3C=C(C=C4Sc5ccc(Cl)cc5N4C)Oc4ccccc43)[n+](CC)c2c1
• InChI: InChI=1S/C32H26ClN2OS3/c1-4-35-27-20-24(37-5-2)14-16-30(27)38-31(35)12-8-9-21-17-23(36-28-11-7-6-10-25(21)28)19-32-34(3)26-18-22(33)13-15-29(26)39-32/h5-20H,2,4H2,1,3H3/q+1
• InChIKey: WNQOZQVJYZSQMB-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 16.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.23
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium (CID 72608112) is 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium is C=CSc1ccc2sc(C=CC=C3C=C(C=C4Sc5ccc(Cl)cc5N4C)Oc4ccccc43)[n+](CC)c2c1.

What is the InChIKey of 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium?

The InChIKey is WNQOZQVJYZSQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN2OS3/c1-4-35-27-20-24(37-5-2)14-16-30(27)38-31(35)12-8-9-21-17-23(36-28-11-7-6-10-25(21)28)19-32-34(3)26-18-22(33)13-15-29(26)39-32/h5-20H,2,4H2,1,3H3/q+1.

What are the key properties of 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium?

2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 586.23 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]chromen-4-ylidene]prop-1-enyl]-5-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 72608112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).