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

C20H22N2O3S3 — CID 159152454

IUPAC1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)n2)s1
InChIInChI=1S/C20H22N2O3S3/c1-12(2)28(24,25)17-7-5-15(6-8-17)9-16(23)10-19-22-18(11-26-19)20-13(3)21-14(4)27-20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKJLZVSZWLBXQHJ-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.42
Rot. Bonds7

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

1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one (PubChem CID 159152454) has the molecular formula C20H22N2O3S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
PubChem CID159152454
Molecular FormulaC20H22N2O3S3
Molecular Weight434.61 g/mol
Exact Mass434.08
IUPAC Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)n2)s1
InChIInChI=1S/C20H22N2O3S3/c1-12(2)28(24,25)17-7-5-15(6-8-17)9-16(23)10-19-22-18(11-26-19)20-13(3)21-14(4)27-20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKJLZVSZWLBXQHJ-UHFFFAOYSA-N
XLogP4.42
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
CID 158753198
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
CID 158982318
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
methyl 6-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]pyridine-2-carboxylate
CID 160783527
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
N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-(4-propylsulfonylphenyl)acetamide
CID 163515050
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
N-(4-bromophenyl)-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 140665747
1-[4-[2-(hydroxymethyl)-4-methyl-1,3-oxazol-5-yl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 160597514
1-(4-methylphenyl)-3-[4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 157283485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one?
The IUPAC name of 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) is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one is Cc1nc(C)c(-c2csc(CC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)n2)s1.
What is the InChIKey of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one?
The InChIKey is KJLZVSZWLBXQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S3/c1-12(2)28(24,25)17-7-5-15(6-8-17)9-16(23)10-19-22-18(11-26-19)20-13(3)21-14(4)27-20/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one?
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one has a molecular weight of 434.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 159152454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).