(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate

C25H17NO5S — CID 24664131

IUPAC(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCc1oc2cc(OC(=O)Cc3csc(-c4ccco4)n3)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H17NO5S/c1-15-23(16-6-3-2-4-7-16)24(28)19-10-9-18(13-21(19)30-15)31-22(27)12-17-14-32-25(26-17)20-8-5-11-29-20/h2-11,13-14H,12H2,1H3
InChIKeyBUHDLOVCVTXRAJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.63
Rot. Bonds5

About (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate

(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 24664131) has the molecular formula C25H17NO5S and a molecular weight of 443.48 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate
PubChem CID24664131
Molecular FormulaC25H17NO5S
Molecular Weight443.48 g/mol
Exact Mass443.08
IUPAC Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCc1oc2cc(OC(=O)Cc3csc(-c4ccco4)n3)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H17NO5S/c1-15-23(16-6-3-2-4-7-16)24(28)19-10-9-18(13-21(19)30-15)31-22(27)12-17-14-32-25(26-17)20-8-5-11-29-20/h2-11,13-14H,12H2,1H3
InChIKeyBUHDLOVCVTXRAJ-UHFFFAOYSA-N
XLogP5.63
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate (CID 24664131) is (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate is Cc1oc2cc(OC(=O)Cc3csc(-c4ccco4)n3)ccc2c(=O)c1-c1ccccc1.
What is the InChIKey of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is BUHDLOVCVTXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO5S/c1-15-23(16-6-3-2-4-7-16)24(28)19-10-9-18(13-21(19)30-15)31-22(27)12-17-14-32-25(26-17)20-8-5-11-29-20/h2-11,13-14H,12H2,1H3.
What are the key properties of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate?
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 443.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).