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

C18H15N3OS2 — CID 158982318

IUPAC1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
SMILES[C-]#[N+]c1ccccc1CC(=O)Cc1nc(-c2sc(C)nc2C)cs1
InChIInChI=1S/C18H15N3OS2/c1-11-18(24-12(2)20-11)16-10-23-17(21-16)9-14(22)8-13-6-4-5-7-15(13)19-3/h4-7,10H,8-9H2,1-2H3
InChIKeyJPDRFJFETDZDOI-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.79
Rot. Bonds5

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

1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one (PubChem CID 158982318) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
PubChem CID158982318
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
SMILES[C-]#[N+]c1ccccc1CC(=O)Cc1nc(-c2sc(C)nc2C)cs1
InChIInChI=1S/C18H15N3OS2/c1-11-18(24-12(2)20-11)16-10-23-17(21-16)9-14(22)8-13-6-4-5-7-15(13)19-3/h4-7,10H,8-9H2,1-2H3
InChIKeyJPDRFJFETDZDOI-UHFFFAOYSA-N
XLogP4.79
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
CID 158753198
methyl 6-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]pyridine-2-carboxylate
CID 160783527
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-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]propan-2-one
CID 158164479
1-cyclopentyl-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]ethanone
CID 158982331
N-(4-bromophenyl)-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 140665747
5-[2-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-thiazole
CID 140665742
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-(3-chlorophenyl)-4-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-methylbenzenesulfonamide
CID 147378197
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-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one
CID 147398133
1-(2-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62797378

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-(2-isocyanophenyl)propan-2-one?
The IUPAC name of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one (CID 158982318) is 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)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-(2-isocyanophenyl)propan-2-one?
The canonical SMILES for 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one is [C-]#[N+]c1ccccc1CC(=O)Cc1nc(-c2sc(C)nc2C)cs1.
What is the InChIKey of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one?
The InChIKey is JPDRFJFETDZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-11-18(24-12(2)20-11)16-10-23-17(21-16)9-14(22)8-13-6-4-5-7-15(13)19-3/h4-7,10H,8-9H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one?
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one has a molecular weight of 353.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-isocyanophenyl)propan-2-one is sourced from PubChem (CID 158982318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).