3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol

C22H19BrN2OS — CID 2268417

IUPAC3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
SMILESOCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12
InChIInChI=1S/C22H19BrN2OS/c23-18-11-9-17(10-12-18)21-15-27-22(25(21)13-4-14-26)24-20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-12,15,26H,4,13-14H2/b24-22-
InChIKeyOMMLRANMSASXQA-GYHWCHFESA-N
MW439.38 g/mol
LogP5.75
Rot. Bonds5

About 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol

3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol (PubChem CID 2268417) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
PubChem CID2268417
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
SMILESOCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12
InChIInChI=1S/C22H19BrN2OS/c23-18-11-9-17(10-12-18)21-15-27-22(25(21)13-4-14-26)24-20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-12,15,26H,4,13-14H2/b24-22-
InChIKeyOMMLRANMSASXQA-GYHWCHFESA-N
XLogP5.75
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol?
The IUPAC name of 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol (CID 2268417) is 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol is OCCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12.
What is the InChIKey of 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol?
The InChIKey is OMMLRANMSASXQA-GYHWCHFESA-N. The full InChI is InChI=1S/C22H19BrN2OS/c23-18-11-9-17(10-12-18)21-15-27-22(25(21)13-4-14-26)24-20-8-3-6-16-5-1-2-7-19(16)20/h1-3,5-12,15,26H,4,13-14H2/b24-22-.
What are the key properties of 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol?
3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol has a molecular weight of 439.38 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol is sourced from PubChem (CID 2268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).