1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol

C25H26N2O4S — CID 3108116

IUPAC1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol
SMILESOC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-19(17-30-21-9-3-1-4-10-21)15-26-25-27(23-13-7-8-14-24(23)32-25)16-20(29)18-31-22-11-5-2-6-12-22/h1-14,19-20,28-29H,15-18H2/b26-25-
InChIKeyOAHORWXWNJJTCJ-QPLCGJKRSA-N
MW450.56 g/mol
LogP3.48
Rot. Bonds10

About 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol

1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol (PubChem CID 3108116) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol
PubChem CID3108116
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol
SMILESOC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1
InChIInChI=1S/C25H26N2O4S/c28-19(17-30-21-9-3-1-4-10-21)15-26-25-27(23-13-7-8-14-24(23)32-25)16-20(29)18-31-22-11-5-2-6-12-22/h1-14,19-20,28-29H,15-18H2/b26-25-
InChIKeyOAHORWXWNJJTCJ-QPLCGJKRSA-N
XLogP3.48
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

1-(2-Ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
CID 3570121
1-{[(2Z)-3-methyl-1,3-benzothiazol-2(3H)-ylidene]amino}-3-phenoxypropan-2-ol
CID 657969
(Z)-1-(2-(methylimino)benzo[d]thiazol-3(2H)-yl)-3-phenoxypropan-2-ol
CID 658151
(Z)-N-(6-methoxy-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-2-phenoxyacetamide
CID 4326478
(Z)-N-(6-methoxy-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-phenoxypropanamide
CID 5182833
(2R)-1-(2-methylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
CID 912231
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4190709
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 14575957
N-[1-[3-(3-fluorophenoxy)propyl]piperidin-4-yl]-3-methyl-1,3-benzothiazol-2-imine
CID 14575963
1-(4-Fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]piperidin-1-yl]propan-2-ol
CID 14575970
1-(4-fluorophenoxy)-3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2H-pyridin-1-yl]propan-2-ol
CID 139656929
(Z)-N-(3-allyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-3-phenoxypropanamide
CID 3417274

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol (CID 3108116) is 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol is OC(C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1)COc1ccccc1.
What is the InChIKey of 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol?
The InChIKey is OAHORWXWNJJTCJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H26N2O4S/c28-19(17-30-21-9-3-1-4-10-21)15-26-25-27(23-13-7-8-14-24(23)32-25)16-20(29)18-31-22-11-5-2-6-12-22/h1-14,19-20,28-29H,15-18H2/b26-25-.
What are the key properties of 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol?
1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol has a molecular weight of 450.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-hydroxy-3-phenoxypropyl)-1,3-benzothiazol-2-ylidene]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 3108116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).