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

C18H23N3O2S — CID 135398804

IUPAC4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCOCCCC
InChIInChI=1S/C18H23N3O2S/c1-2-3-10-23-11-6-9-21-12-14(22)16(17(21)19)18-20-13-7-4-5-8-15(13)24-18/h4-5,7-8,19,22H,2-3,6,9-12H2,1H3/b19-17-
InChIKeyAYMGASXGBSIAAV-ZPHPHTNESA-N
MW345.47 g/mol
LogP4.07
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135398804) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135398804
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCOCCCC
InChIInChI=1S/C18H23N3O2S/c1-2-3-10-23-11-6-9-21-12-14(22)16(17(21)19)18-20-13-7-4-5-8-15(13)24-18/h4-5,7-8,19,22H,2-3,6,9-12H2,1H3/b19-17-
InChIKeyAYMGASXGBSIAAV-ZPHPHTNESA-N
XLogP4.07
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796
butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724902
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135654109
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
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
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol (CID 135398804) is 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCOCCCC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is AYMGASXGBSIAAV-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-3-10-23-11-6-9-21-12-14(22)16(17(21)19)18-20-13-7-4-5-8-15(13)24-18/h4-5,7-8,19,22H,2-3,6,9-12H2,1H3/b19-17-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 345.47 g/mol, XLogP of 4.07, 8 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)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135398804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).