2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide

C17H16BrN3O3S — CID 71902601

IUPAC2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIInChI=1S/C17H15N3O3S.BrH/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14;/h1-9,12,21H,10-11H2;1H/b18-17-;
InChIKeyLSASBVMCXWDQMZ-YBFBCAGJSA-N
MW422.30 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide

2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide (PubChem CID 71902601) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
PubChem CID71902601
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
SMILESBr.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIInChI=1S/C17H15N3O3S.BrH/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14;/h1-9,12,21H,10-11H2;1H/b18-17-;
InChIKeyLSASBVMCXWDQMZ-YBFBCAGJSA-N
XLogP3.93
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The IUPAC name of 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide (CID 71902601) is 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide.
What is the SMILES notation for 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The canonical SMILES for 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide is Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide?
The InChIKey is LSASBVMCXWDQMZ-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H15N3O3S.BrH/c21-11-10-19-16(13-6-8-15(9-7-13)20(22)23)12-24-17(19)18-14-4-2-1-3-5-14;/h1-9,12,21H,10-11H2;1H/b18-17-;.
What are the key properties of 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide?
2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide has a molecular weight of 422.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide is sourced from PubChem (CID 71902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).