2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole

C17H12N2OS2 — CID 139801893

IUPAC2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(COc3ccc(-c4cscn4)cc3)nc2c1
InChIInChI=1S/C17H12N2OS2/c1-2-4-16-14(3-1)19-17(22-16)9-20-13-7-5-12(6-8-13)15-10-21-11-18-15/h1-8,10-11H,9H2
InChIKeyCEHSZWCMONCTCO-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.00
Rot. Bonds4

About 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole

2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole (PubChem CID 139801893) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
PubChem CID139801893
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(COc3ccc(-c4cscn4)cc3)nc2c1
InChIInChI=1S/C17H12N2OS2/c1-2-4-16-14(3-1)19-17(22-16)9-20-13-7-5-12(6-8-13)15-10-21-11-18-15/h1-8,10-11H,9H2
InChIKeyCEHSZWCMONCTCO-UHFFFAOYSA-N
XLogP5.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801855
2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801756
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
CID 104631389
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole (CID 139801893) is 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole is c1ccc2sc(COc3ccc(-c4cscn4)cc3)nc2c1.
What is the InChIKey of 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is CEHSZWCMONCTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-2-4-16-14(3-1)19-17(22-16)9-20-13-7-5-12(6-8-13)15-10-21-11-18-15/h1-8,10-11H,9H2.
What are the key properties of 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole?
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 324.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 139801893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).