4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol

C30H37N2O3S4+ — CID 44669445

About 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol

4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol (PubChem CID 44669445) has the molecular formula C30H37N2O3S4+ and a molecular weight of 601.91 g/mol. Its IUPAC name is 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol.

Molecular Properties

• Compound Name: 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol
• PubChem CID: 44669445
• Molecular Formula: C30H37N2O3S4+
• Molecular Weight: 601.91 g/mol
• Exact Mass: 601.17
• IUPAC Name: 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol
• SMILES: CCN1C(=CC=C(C=Cc2sc3cc(SC)c(OC)cc3[n+]2CC)CCCO)Sc2cc(SC)c(OC)cc21
• InChI: InChI=1S/C30H37N2O3S4/c1-7-31-21-16-23(34-3)27(36-5)18-25(21)38-29(31)13-11-20(10-9-15-33)12-14-30-32(8-2)22-17-24(35-4)28(37-6)19-26(22)39-30/h11-14,16-19,33H,7-10,15H2,1-6H3/q+1
• InChIKey: DSNLGCAAHOXQHZ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 45.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol?

The IUPAC name of 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol (CID 44669445) is 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol.

What is the SMILES notation for 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol?

The canonical SMILES for 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol is CCN1C(=CC=C(C=Cc2sc3cc(SC)c(OC)cc3[n+]2CC)CCCO)Sc2cc(SC)c(OC)cc21.

What is the InChIKey of 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol?

The InChIKey is DSNLGCAAHOXQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O3S4/c1-7-31-21-16-23(34-3)27(36-5)18-25(21)38-29(31)13-11-20(10-9-15-33)12-14-30-32(8-2)22-17-24(35-4)28(37-6)19-26(22)39-30/h11-14,16-19,33H,7-10,15H2,1-6H3/q+1.

What are the key properties of 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol?

4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol has a molecular weight of 601.91 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-(3-ethyl-5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)hex-4-en-1-ol is sourced from PubChem (CID 44669445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).