5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole

C17H13Cl2N2OS+ — CID 71146065

IUPAC5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
SMILESCN1C(=Cc2sc3ccc(Cl)cc3[n+]2C)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N2OS/c1-20-12-7-10(18)3-5-14(12)22-16(20)9-17-21(2)13-8-11(19)4-6-15(13)23-17/h3-9H,1-2H3/q+1
InChIKeyHKUQHHJBLXWDBV-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.86
Rot. Bonds1

About 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole

5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole (PubChem CID 71146065) has the molecular formula C17H13Cl2N2OS+ and a molecular weight of 364.28 g/mol. Its IUPAC name is 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
PubChem CID71146065
Molecular FormulaC17H13Cl2N2OS+
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC Name5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole
SMILESCN1C(=Cc2sc3ccc(Cl)cc3[n+]2C)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H13Cl2N2OS/c1-20-12-7-10(18)3-5-14(12)22-16(20)9-17-21(2)13-8-11(19)4-6-15(13)23-17/h3-9H,1-2H3/q+1
InChIKeyHKUQHHJBLXWDBV-UHFFFAOYSA-N
XLogP4.86
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole (CID 71146065) is 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole is CN1C(=Cc2sc3ccc(Cl)cc3[n+]2C)Oc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole?
The InChIKey is HKUQHHJBLXWDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N2OS/c1-20-12-7-10(18)3-5-14(12)22-16(20)9-17-21(2)13-8-11(19)4-6-15(13)23-17/h3-9H,1-2H3/q+1.
What are the key properties of 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole?
5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole has a molecular weight of 364.28 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 71146065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).