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

C22H21N3O3S — CID 136724902

IUPACbutyl 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)OCCCC)c1
InChIInChI=1S/C22H21N3O3S/c1-2-3-11-28-22(27)14-7-6-8-15(12-14)25-13-17(26)19(20(25)23)21-24-16-9-4-5-10-18(16)29-21/h4-10,12,23,26H,2-3,11,13H2,1H3/b23-20-
InChIKeyLREQVMGDBBIVIW-ATJXCDBQSA-N
MW407.50 g/mol
LogP5.02
Rot. Bonds6

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

butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136724902) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136724902
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Namebutyl 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)OCCCC)c1
InChIInChI=1S/C22H21N3O3S/c1-2-3-11-28-22(27)14-7-6-8-15(12-14)25-13-17(26)19(20(25)23)21-24-16-9-4-5-10-18(16)29-21/h4-10,12,23,26H,2-3,11,13H2,1H3/b23-20-
InChIKeyLREQVMGDBBIVIW-ATJXCDBQSA-N
XLogP5.02
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 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
[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
[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
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
[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
[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)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135493450
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 butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136724902) is butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for butyl 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)OCCCC)c1.
What is the InChIKey of butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is LREQVMGDBBIVIW-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-2-3-11-28-22(27)14-7-6-8-15(12-14)25-13-17(26)19(20(25)23)21-24-16-9-4-5-10-18(16)29-21/h4-10,12,23,26H,2-3,11,13H2,1H3/b23-20-.
What are the key properties of butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 407.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136724902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).