2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole

C25H16N6O4S5 — CID 57170293

IUPAC2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole
SMILESc1ccc2sc(C(OCc3nccs3)(OC(Oc3ncco3)(c3nccs3)c3nccs3)c3nccs3)nc2c1
InChIInChI=1S/C25H16N6O4S5/c1-2-4-17-16(3-1)31-22(40-17)24(19-27-7-12-37-19,33-15-18-26-6-11-36-18)35-25(20-28-8-13-38-20,21-29-9-14-39-21)34-23-30-5-10-32-23/h1-14H,15H2
InChIKeyZZWMNJGQLCQDKC-UHFFFAOYSA-N
MW624.78 g/mol
LogP6.53
Rot. Bonds11

About 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole

2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole (PubChem CID 57170293) has the molecular formula C25H16N6O4S5 and a molecular weight of 624.78 g/mol. Its IUPAC name is 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole.

Molecular Properties

Compound Name2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole
PubChem CID57170293
Molecular FormulaC25H16N6O4S5
Molecular Weight624.78 g/mol
Exact Mass623.98
IUPAC Name2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole
SMILESc1ccc2sc(C(OCc3nccs3)(OC(Oc3ncco3)(c3nccs3)c3nccs3)c3nccs3)nc2c1
InChIInChI=1S/C25H16N6O4S5/c1-2-4-17-16(3-1)31-22(40-17)24(19-27-7-12-37-19,33-15-18-26-6-11-36-18)35-25(20-28-8-13-38-20,21-29-9-14-39-21)34-23-30-5-10-32-23/h1-14H,15H2
InChIKeyZZWMNJGQLCQDKC-UHFFFAOYSA-N
XLogP6.53
TPSA118.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole with MolForge

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Related Compounds

1,3-Benzothiazole;1,3-oxazole
CID 66916692
1,3-Benzothiazole;methane;1,3-oxazole
CID 159931242
2-methyl-1,3-benzothiazole;2-methyl-1,3-oxazole;5-methyl-2H-tetrazole;2-methyl-1,3-thiazole
CID 160137614
1,3-Benzothiazole;2-methyl-1,3-oxazole;4-methylpyridine;2-methyl-1,3-thiazole
CID 160159274
2-Propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-oxazole;bis(5-propan-2-yl-1,2,4-thiadiazole);2-propan-2-yl-1,3-thiazole
CID 161227750
Ethenethiol;2-ethyl-1,3-benzothiazole;5-ethyl-1,3-oxazole
CID 162745422
2-(3H-1,3-benzothiazol-2-ylidenemethyl)-1,3-benzothiazole;1,3-oxazole;hydrate
CID 173322022
1,3-Benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole
CID 174391043
2-(1,3-Benzothiazol-2-yl)-1,3-oxazole;2-(1,3-thiazol-2-yl)-1,3-oxazole
CID 174622926
Beryllium;1,3-benzothiazole;hydride;1,3-oxazole
CID 174875910

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole?
The IUPAC name of 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole (CID 57170293) is 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole.
What is the SMILES notation for 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole?
The canonical SMILES for 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole is c1ccc2sc(C(OCc3nccs3)(OC(Oc3ncco3)(c3nccs3)c3nccs3)c3nccs3)nc2c1.
What is the InChIKey of 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole?
The InChIKey is ZZWMNJGQLCQDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O4S5/c1-2-4-17-16(3-1)31-22(40-17)24(19-27-7-12-37-19,33-15-18-26-6-11-36-18)35-25(20-28-8-13-38-20,21-29-9-14-39-21)34-23-30-5-10-32-23/h1-14H,15H2.
What are the key properties of 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole?
2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole has a molecular weight of 624.78 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzothiazol-2-yl-(1,3-thiazol-2-yl)-(1,3-thiazol-2-ylmethoxy)methoxy]-bis(1,3-thiazol-2-yl)methoxy]-1,3-oxazole is sourced from PubChem (CID 57170293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).