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

C24H22ClN3O3S — CID 136725269

IUPACbutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-
InChIKeyBGWDLUOCCJPJCB-ROMGYVFFSA-N
MW467.98 g/mol
LogP6.19
Rot. Bonds7

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

butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136725269) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136725269
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Namebutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-
InChIKeyBGWDLUOCCJPJCB-ROMGYVFFSA-N
XLogP6.19
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136725269) is butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is BGWDLUOCCJPJCB-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-.
What are the key properties of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 467.98 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136725269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).