3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol

C22H24N2O3S — CID 123386577

IUPAC3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol
SMILESCOc1cc2nc(C=CC=Cc3ccc(NCCCO)cc3)sc2cc1OC
InChIInChI=1S/C22H24N2O3S/c1-26-19-14-18-21(15-20(19)27-2)28-22(24-18)7-4-3-6-16-8-10-17(11-9-16)23-12-5-13-25/h3-4,6-11,14-15,23,25H,5,12-13H2,1-2H3
InChIKeyUTHNNVUXIYSTSK-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.83
Rot. Bonds9

About 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol

3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol (PubChem CID 123386577) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol
PubChem CID123386577
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol
SMILESCOc1cc2nc(C=CC=Cc3ccc(NCCCO)cc3)sc2cc1OC
InChIInChI=1S/C22H24N2O3S/c1-26-19-14-18-21(15-20(19)27-2)28-22(24-18)7-4-3-6-16-8-10-17(11-9-16)23-12-5-13-25/h3-4,6-11,14-15,23,25H,5,12-13H2,1-2H3
InChIKeyUTHNNVUXIYSTSK-UHFFFAOYSA-N
XLogP4.83
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 155583093
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
2-[4-(4-aminophenyl)buta-1,3-dienyl]-1,3-benzothiazol-6-ol
CID 123964990
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
4-[(6-methoxynaphthalen-2-yl)amino]butan-1-ol
CID 115217433
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 3921708
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol?
The IUPAC name of 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol (CID 123386577) is 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol?
The canonical SMILES for 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol is COc1cc2nc(C=CC=Cc3ccc(NCCCO)cc3)sc2cc1OC.
What is the InChIKey of 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol?
The InChIKey is UTHNNVUXIYSTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-26-19-14-18-21(15-20(19)27-2)28-22(24-18)7-4-3-6-16-8-10-17(11-9-16)23-12-5-13-25/h3-4,6-11,14-15,23,25H,5,12-13H2,1-2H3.
What are the key properties of 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol?
3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol has a molecular weight of 396.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol is sourced from PubChem (CID 123386577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).