[2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol

C34H37N2S4+ — CID 173488990

About [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol

[2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol (PubChem CID 173488990) has the molecular formula C34H37N2S4+ and a molecular weight of 601.95 g/mol. Its IUPAC name is [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol.

Molecular Properties

• Compound Name: [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol
• PubChem CID: 173488990
• Molecular Formula: C34H37N2S4+
• Molecular Weight: 601.95 g/mol
• Exact Mass: 601.18
• IUPAC Name: [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol
• SMILES: C=C(C)N1C(=CC2=CC(=CC=Cc3sc4ccc(SC)cc4[n+]3C(=C)C)CC(C)(C)C2)Sc2ccc(CS)cc21
• InChI: InChI=1S/C34H36N2S4/c1-22(2)35-29-18-27(38-7)12-14-31(29)39-32(35)10-8-9-24-15-26(20-34(5,6)19-24)17-33-36(23(3)4)28-16-25(21-37)11-13-30(28)40-33/h8-18H,1,3,19-21H2,2,4-7H3/p+1
• InChIKey: SZTGYENUTDKFRS-UHFFFAOYSA-O
• XLogP: 10.50
• TPSA: 7.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol?

The IUPAC name of [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol (CID 173488990) is [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol.

What is the SMILES notation for [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol?

The canonical SMILES for [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol is C=C(C)N1C(=CC2=CC(=CC=Cc3sc4ccc(SC)cc4[n+]3C(=C)C)CC(C)(C)C2)Sc2ccc(CS)cc21.

What is the InChIKey of [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol?

The InChIKey is SZTGYENUTDKFRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36N2S4/c1-22(2)35-29-18-27(38-7)12-14-31(29)39-32(35)10-8-9-24-15-26(20-34(5,6)19-24)17-33-36(23(3)4)28-16-25(21-37)11-13-30(28)40-33/h8-18H,1,3,19-21H2,2,4-7H3/p+1.

What are the key properties of [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol?

[2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol has a molecular weight of 601.95 g/mol, XLogP of 10.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5,5-dimethyl-3-[3-(5-methylsulfanyl-3-prop-1-en-2-yl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-prop-1-en-2-yl-1,3-benzothiazol-5-yl]methanethiol is sourced from PubChem (CID 173488990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).