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

C18H12N2O2S — CID 3152839

IUPAC3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)cc1
InChIInChI=1S/C18H12N2O2S/c1-11-6-8-12(9-7-11)15-10-23-18(19-15)20-16-13-4-2-3-5-14(13)17(21)22-16/h2,4,6-10,16H,1H3,(H,19,20)
InChIKeySBRHUPNEMUHZLO-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.00
Rot. Bonds3

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

3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one (PubChem CID 3152839) has the molecular formula C18H12N2O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
PubChem CID3152839
Molecular FormulaC18H12N2O2S
Molecular Weight320.37 g/mol
Exact Mass320.06
IUPAC Name3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one
SMILESCc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)cc1
InChIInChI=1S/C18H12N2O2S/c1-11-6-8-12(9-7-11)15-10-23-18(19-15)20-16-13-4-2-3-5-14(13)17(21)22-16/h2,4,6-10,16H,1H3,(H,19,20)
InChIKeySBRHUPNEMUHZLO-UHFFFAOYSA-N
XLogP4.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one (CID 3152839) is 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one is Cc1ccc(-c2csc(NC3OC(=O)c4c#cccc43)n2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
The InChIKey is SBRHUPNEMUHZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S/c1-11-6-8-12(9-7-11)15-10-23-18(19-15)20-16-13-4-2-3-5-14(13)17(21)22-16/h2,4,6-10,16H,1H3,(H,19,20).
What are the key properties of 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one?
3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one has a molecular weight of 320.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6,7-didehydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 3152839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).