(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C24H19NO5S — CID 16591388

IUPAC(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccc(/C=C/C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cs1
InChIInChI=1S/C24H19NO5S/c1-15-11-24(27)30-22-12-20(8-9-21(15)22)29-23(26)10-5-17-3-6-19(7-4-17)28-13-18-14-31-16(2)25-18/h3-12,14H,13H2,1-2H3/b10-5+
InChIKeyLXKKPLRAQSIMCT-BJMVGYQFSA-N
MW433.49 g/mol
LogP5.06
Rot. Bonds6

About (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 16591388) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
PubChem CID16591388
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccc(/C=C/C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cs1
InChIInChI=1S/C24H19NO5S/c1-15-11-24(27)30-22-12-20(8-9-21(15)22)29-23(26)10-5-17-3-6-19(7-4-17)28-13-18-14-31-16(2)25-18/h3-12,14H,13H2,1-2H3/b10-5+
InChIKeyLXKKPLRAQSIMCT-BJMVGYQFSA-N
XLogP5.06
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 16591387
(E)-N-(4-methyl-2-oxochromen-7-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16594577
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
(4-methyl-2-oxochromen-7-yl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207707
7-[2-[4-[(E)-2-[3-hydroxy-5-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]ethenyl]phenoxy]ethoxy]-4-methylchromen-2-one
CID 171118279
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 46531862
N-(4-methyl-2-oxochromen-7-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 171911797
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 16591388) is (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is Cc1nc(COc2ccc(/C=C/C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cs1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is LXKKPLRAQSIMCT-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-15-11-24(27)30-22-12-20(8-9-21(15)22)29-23(26)10-5-17-3-6-19(7-4-17)28-13-18-14-31-16(2)25-18/h3-12,14H,13H2,1-2H3/b10-5+.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
(4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 433.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 16591388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).