3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one

C22H19NO3S — CID 3139713

IUPAC3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
SMILESCCc1ccc(-c2nc(-c3cc4cccc(OC)c4oc3=O)sc2C)cc1
InChIInChI=1S/C22H19NO3S/c1-4-14-8-10-15(11-9-14)19-13(2)27-21(23-19)17-12-16-6-5-7-18(25-3)20(16)26-22(17)24/h5-12H,4H2,1-3H3
InChIKeyBFEFTSJBHTTYRC-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.46
Rot. Bonds4

About 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one

3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one (PubChem CID 3139713) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
PubChem CID3139713
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one
SMILESCCc1ccc(-c2nc(-c3cc4cccc(OC)c4oc3=O)sc2C)cc1
InChIInChI=1S/C22H19NO3S/c1-4-14-8-10-15(11-9-14)19-13(2)27-21(23-19)17-12-16-6-5-7-18(25-3)20(16)26-22(17)24/h5-12H,4H2,1-3H3
InChIKeyBFEFTSJBHTTYRC-UHFFFAOYSA-N
XLogP5.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 60615748
8-methoxy-3-phenylchromen-2-one
CID 2195449
3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3430818
2-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]aniline
CID 60707088
3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 21239652
3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 4523553
8-methoxy-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
CID 3239008
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
N-[1-(4-ethylphenyl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 133178584

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one (CID 3139713) is 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one is CCc1ccc(-c2nc(-c3cc4cccc(OC)c4oc3=O)sc2C)cc1.
What is the InChIKey of 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
The InChIKey is BFEFTSJBHTTYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-4-14-8-10-15(11-9-14)19-13(2)27-21(23-19)17-12-16-6-5-7-18(25-3)20(16)26-22(17)24/h5-12H,4H2,1-3H3.
What are the key properties of 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one?
3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one has a molecular weight of 377.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 3139713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).