4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol

C21H18ClN3O2S — CID 135432550

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1Cc1cccc(OC)c1
InChIInChI=1S/C21H18ClN3O2S/c1-27-16-4-2-3-13(9-16)10-25-11-18(26)19(20(25)23)21-24-17(12-28-21)14-5-7-15(22)8-6-14/h2-9,12,23,26H,10-11H2,1H3/b23-20-
InChIKeyBDGKTONKCXVIOS-ATJXCDBQSA-N
MW411.91 g/mol
LogP5.23
Rot. Bonds5

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol (PubChem CID 135432550) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol
PubChem CID135432550
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1Cc1cccc(OC)c1
InChIInChI=1S/C21H18ClN3O2S/c1-27-16-4-2-3-13(9-16)10-25-11-18(26)19(20(25)23)21-24-17(12-28-21)14-5-7-15(22)8-6-14/h2-9,12,23,26H,10-11H2,1H3/b23-20-
InChIKeyBDGKTONKCXVIOS-ATJXCDBQSA-N
XLogP5.23
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol (CID 135432550) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1Cc1cccc(OC)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol?
The InChIKey is BDGKTONKCXVIOS-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-27-16-4-2-3-13(9-16)10-25-11-18(26)19(20(25)23)21-24-17(12-28-21)14-5-7-15(22)8-6-14/h2-9,12,23,26H,10-11H2,1H3/b23-20-.
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol has a molecular weight of 411.91 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135432550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).