methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C19H15N3O3S — CID 135398778

IUPACmethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C19H15N3O3S/c1-25-19(24)11-5-4-6-12(9-11)22-10-14(23)16(17(22)20)18-21-13-7-2-3-8-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-
InChIKeyPGOKEGNKJPKNKO-JZJYNLBNSA-N
MW365.41 g/mol
LogP3.85
Rot. Bonds3

About methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 135398778) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID135398778
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Namemethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C19H15N3O3S/c1-25-19(24)11-5-4-6-12(9-11)22-10-14(23)16(17(22)20)18-21-13-7-2-3-8-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-
InChIKeyPGOKEGNKJPKNKO-JZJYNLBNSA-N
XLogP3.85
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724902
[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259
[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
(6-chloro-3-pyridinyl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135951939
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135535525
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135431217
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-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 135398778) is methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is PGOKEGNKJPKNKO-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-25-19(24)11-5-4-6-12(9-11)22-10-14(23)16(17(22)20)18-21-13-7-2-3-8-15(13)26-18/h2-9,20,23H,10H2,1H3/b20-17-.
What are the key properties of methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 365.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 135398778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).