6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide

C14H15BrClN3O2S — CID 139666277

IUPAC6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.C/N=c1\scc(-c2cc(Cl)cc3c2OCC(=O)N3C)n1C
InChIInChI=1S/C14H14ClN3O2S.BrH/c1-16-14-18(3)11(7-21-14)9-4-8(15)5-10-13(9)20-6-12(19)17(10)2;/h4-5,7H,6H2,1-3H3;1H/b16-14-;
InChIKeyBZMNLACIJJRAAK-ULQCMBKMSA-N
MW404.72 g/mol
LogP2.87
Rot. Bonds1

About 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide

6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide (PubChem CID 139666277) has the molecular formula C14H15BrClN3O2S and a molecular weight of 404.72 g/mol. Its IUPAC name is 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide.

Molecular Properties

Compound Name6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide
PubChem CID139666277
Molecular FormulaC14H15BrClN3O2S
Molecular Weight404.72 g/mol
Exact Mass402.98
IUPAC Name6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide
SMILESBr.C/N=c1\scc(-c2cc(Cl)cc3c2OCC(=O)N3C)n1C
InChIInChI=1S/C14H14ClN3O2S.BrH/c1-16-14-18(3)11(7-21-14)9-4-8(15)5-10-13(9)20-6-12(19)17(10)2;/h4-5,7H,6H2,1-3H3;1H/b16-14-;
InChIKeyBZMNLACIJJRAAK-ULQCMBKMSA-N
XLogP2.87
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide?
The IUPAC name of 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide (CID 139666277) is 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide.
What is the SMILES notation for 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide?
The canonical SMILES for 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide is Br.C/N=c1\scc(-c2cc(Cl)cc3c2OCC(=O)N3C)n1C.
What is the InChIKey of 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide?
The InChIKey is BZMNLACIJJRAAK-ULQCMBKMSA-N. The full InChI is InChI=1S/C14H14ClN3O2S.BrH/c1-16-14-18(3)11(7-21-14)9-4-8(15)5-10-13(9)20-6-12(19)17(10)2;/h4-5,7H,6H2,1-3H3;1H/b16-14-;.
What are the key properties of 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide?
6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide has a molecular weight of 404.72 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-8-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one;hydrobromide is sourced from PubChem (CID 139666277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).