4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol

C20H19N3O2S — CID 136724859

IUPAC4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(OCCC)c1
InChIInChI=1S/C20H19N3O2S/c1-2-10-25-14-7-5-6-13(11-14)23-12-16(24)18(19(23)21)20-22-15-8-3-4-9-17(15)26-20/h3-9,11,21,24H,2,10,12H2,1H3/b21-19-
InChIKeyVTAKBSHXZIPXKH-VZCXRCSSSA-N
MW365.46 g/mol
LogP4.85
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol (PubChem CID 136724859) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
PubChem CID136724859
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(OCCC)c1
InChIInChI=1S/C20H19N3O2S/c1-2-10-25-14-7-5-6-13(11-14)23-12-16(24)18(19(23)21)20-22-15-8-3-4-9-17(15)26-20/h3-9,11,21,24H,2,10,12H2,1H3/b21-19-
InChIKeyVTAKBSHXZIPXKH-VZCXRCSSSA-N
XLogP4.85
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724902
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259
4-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135417076
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135455802
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892
(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135951939
4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135398804

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol (CID 136724859) is 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(OCCC)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol?
The InChIKey is VTAKBSHXZIPXKH-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-10-25-14-7-5-6-13(11-14)23-12-16(24)18(19(23)21)20-22-15-8-3-4-9-17(15)26-20/h3-9,11,21,24H,2,10,12H2,1H3/b21-19-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 365.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).