(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one

C19H16N2O2S — CID 710090

IUPAC(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(N[C@H]3OC(=O)c4ccccc43)n2)c(C)c1
InChIInChI=1S/C19H16N2O2S/c1-11-7-8-13(12(2)9-11)16-10-24-19(20-16)21-17-14-5-3-4-6-15(14)18(22)23-17/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyZTHSHHFQXQCOET-KRWDZBQOSA-N
MW336.42 g/mol
LogP4.71
Rot. Bonds3

About (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one

(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 710090) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
PubChem CID710090
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(N[C@H]3OC(=O)c4ccccc43)n2)c(C)c1
InChIInChI=1S/C19H16N2O2S/c1-11-7-8-13(12(2)9-11)16-10-24-19(20-16)21-17-14-5-3-4-6-15(14)18(22)23-17/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyZTHSHHFQXQCOET-KRWDZBQOSA-N
XLogP4.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
CID 45029864
3-[2-[(3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-thiazol-4-yl]chromen-2-one
CID 3776365
(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 40513894
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
4-(2,4-dimethylphenyl)-N-methyl-1,3-thiazol-2-amine
CID 17465165
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 25259755
4-(2,4-dimethylphenyl)-N-prop-2-enyl-1,3-thiazol-2-amine
CID 2059129
4-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 55027261
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
4-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
CID 17473672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one (CID 710090) is (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is Cc1ccc(-c2csc(N[C@H]3OC(=O)c4ccccc43)n2)c(C)c1.
What is the InChIKey of (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is ZTHSHHFQXQCOET-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-11-7-8-13(12(2)9-11)16-10-24-19(20-16)21-17-14-5-3-4-6-15(14)18(22)23-17/h3-10,17H,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one?
(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 336.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).