1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one

C17H15BrN2OS2 — CID 158753198

IUPAC1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3cccc(Br)c3)n2)s1
InChIInChI=1S/C17H15BrN2OS2/c1-10-17(23-11(2)19-10)15-9-22-16(20-15)8-14(21)7-12-4-3-5-13(18)6-12/h3-6,9H,7-8H2,1-2H3
InChIKeyINSVOFUPNKRGQZ-UHFFFAOYSA-N
MW407.36 g/mol
LogP5.00
Rot. Bonds5

About 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one

1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one (PubChem CID 158753198) has the molecular formula C17H15BrN2OS2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
PubChem CID158753198
Molecular FormulaC17H15BrN2OS2
Molecular Weight407.36 g/mol
Exact Mass405.98
IUPAC Name1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3cccc(Br)c3)n2)s1
InChIInChI=1S/C17H15BrN2OS2/c1-10-17(23-11(2)19-10)15-9-22-16(20-15)8-14(21)7-12-4-3-5-13(18)6-12/h3-6,9H,7-8H2,1-2H3
InChIKeyINSVOFUPNKRGQZ-UHFFFAOYSA-N
XLogP5.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
CID 159152454
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
CID 158982318
methyl 6-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]pyridine-2-carboxylate
CID 160783527
N-(3-chlorophenyl)-4-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-methylbenzenesulfonamide
CID 147378197
N-(4-bromophenyl)-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 140665747
3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-5-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 146731293
1-cyclopentyl-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]ethanone
CID 158982331
1-[4-[2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]propan-2-one
CID 158164479
3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide
CID 158748030
1-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propan-2-one
CID 62621721
2,4-dimethyl-5-[2-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 149358576
1-(3-chlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62796005

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one (CID 158753198) is 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one is Cc1nc(C)c(-c2csc(CC(=O)Cc3cccc(Br)c3)n2)s1.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is INSVOFUPNKRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS2/c1-10-17(23-11(2)19-10)15-9-22-16(20-15)8-14(21)7-12-4-3-5-13(18)6-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one?
1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 407.36 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 158753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).