2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium

C18H14ClN2S2+ — CID 173346148

About 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 173346148) has the molecular formula C18H14ClN2S2+ and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium
• PubChem CID: 173346148
• Molecular Formula: C18H14ClN2S2+
• Molecular Weight: 357.91 g/mol
• Exact Mass: 357.03
• IUPAC Name: 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium
• SMILES: C[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccc(Cl)cc21
• InChI: InChI=1S/C18H13ClN2S2/c1-21-14-11-12(19)9-10-16(14)23-18(21)8-4-7-17-20-13-5-2-3-6-15(13)22-17/h2-11H,1H3/p+1
• InChIKey: WYBLDQAOMJDIJV-UHFFFAOYSA-O
• XLogP: 5.45
• TPSA: 15.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium (CID 173346148) is 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(C=CC=C2Nc3ccccc3S2)sc2ccc(Cl)cc21.

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

The InChIKey is WYBLDQAOMJDIJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13ClN2S2/c1-21-14-11-12(19)9-10-16(14)23-18(21)8-4-7-17-20-13-5-2-3-6-15(13)22-17/h2-11H,1H3/p+1.

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

2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 357.91 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-chloro-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 173346148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).