2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C62H63ClN4S4+2 — CID 91186271

About 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 91186271) has the molecular formula C62H63ClN4S4+2 and a molecular weight of 1027.93 g/mol. Its IUPAC name is 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

• Compound Name: 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
• PubChem CID: 91186271
• Molecular Formula: C62H63ClN4S4+2
• Molecular Weight: 1027.93 g/mol
• Exact Mass: 1026.36
• IUPAC Name: 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
• SMILES: CCCCC(C=Cc1sc2cccc3c2[n+]1CCC3)=CC=C1Sc2ccc(Cl)cc2N1C.CCN1C(=CC2=CC(=Cc3sc4cccc5c4[n+]3CCC5)CC(C)(C)C2)Sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C35H35N2S2.C27H28ClN2S2/c1-4-36-29-21-28(26-10-6-5-7-11-26)15-16-30(29)38-32(36)19-24-18-25(23-35(2,3)22-24)20-33-37-17-9-13-27-12-8-14-31(39-33)34(27)37;1-3-4-7-19(11-15-25-29(2)22-18-21(28)13-14-23(22)31-25)12-16-26-30-17-6-9-20-8-5-10-24(32-26)27(20)30/h5-8,10-12,14-16,18-21H,4,9,13,17,22-23H2,1-3H3;5,8,10-16,18H,3-4,6-7,9,17H2,1-2H3/q2*+1
• InChIKey: DZIFWRXXKMKDNQ-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 14.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.93
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'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)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?

The IUPAC name of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 91186271) is 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

What is the SMILES notation for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?

The canonical SMILES for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is CCCCC(C=Cc1sc2cccc3c2[n+]1CCC3)=CC=C1Sc2ccc(Cl)cc2N1C.CCN1C(=CC2=CC(=Cc3sc4cccc5c4[n+]3CCC5)CC(C)(C)C2)Sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?

The InChIKey is DZIFWRXXKMKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2S2.C27H28ClN2S2/c1-4-36-29-21-28(26-10-6-5-7-11-26)15-16-30(29)38-32(36)19-24-18-25(23-35(2,3)22-24)20-33-37-17-9-13-27-12-8-14-31(39-33)34(27)37;1-3-4-7-19(11-15-25-29(2)22-18-21(28)13-14-23(22)31-25)12-16-26-30-17-6-9-20-8-5-10-24(32-26)27(20)30/h5-8,10-12,14-16,18-21H,4,9,13,17,22-23H2,1-3H3;5,8,10-16,18H,3-4,6-7,9,17H2,1-2H3/q2*+1.

What are the key properties of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?

2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 1027.93 g/mol, XLogP of 17.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene;2-[[3-[(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 91186271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).