4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol

C19H15BrN4OS — CID 135521118

IUPAC4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1cccnc1
InChIInChI=1S/C19H15BrN4OS/c20-14-5-3-13(4-6-14)15-11-26-19(23-15)17-16(25)10-24(18(17)21)9-12-2-1-7-22-8-12/h1-8,11,21,25H,9-10H2/b21-18-
InChIKeyZFHSHYZRGTYVBX-UZYVYHOESA-N
MW427.33 g/mol
LogP4.73
Rot. Bonds4

About 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 135521118) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
PubChem CID135521118
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1cccnc1
InChIInChI=1S/C19H15BrN4OS/c20-14-5-3-13(4-6-14)15-11-26-19(23-15)17-16(25)10-24(18(17)21)9-12-2-1-7-22-8-12/h1-8,11,21,25H,9-10H2/b21-18-
InChIKeyZFHSHYZRGTYVBX-UZYVYHOESA-N
XLogP4.73
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.73
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-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol (CID 135521118) is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1cccnc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?
The InChIKey is ZFHSHYZRGTYVBX-UZYVYHOESA-N. The full InChI is InChI=1S/C19H15BrN4OS/c20-14-5-3-13(4-6-14)15-11-26-19(23-15)17-16(25)10-24(18(17)21)9-12-2-1-7-22-8-12/h1-8,11,21,25H,9-10H2/b21-18-.
What are the key properties of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol?
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 427.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135521118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).