3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one

C19H14N2O2S — CID 45029864

IUPAC3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)c(C)c1
InChIInChI=1S/C19H14N2O2S/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/h3,5,7-10,17H,1-2H3,(H,20,21)
InChIKeyVVUDXGMFTYNWEP-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.31
Rot. Bonds3

About 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one

3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one (PubChem CID 45029864) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
PubChem CID45029864
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)c(C)c1
InChIInChI=1S/C19H14N2O2S/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/h3,5,7-10,17H,1-2H3,(H,20,21)
InChIKeyVVUDXGMFTYNWEP-UHFFFAOYSA-N
XLogP4.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one (CID 45029864) is 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one is Cc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)c(C)c1.
What is the InChIKey of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The InChIKey is VVUDXGMFTYNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/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/h3,5,7-10,17H,1-2H3,(H,20,21).
What are the key properties of 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one has a molecular weight of 334.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 45029864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).