[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate

C18H17NO4S — CID 740769

IUPAC[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
SMILESCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)=O
InChIInChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
InChIKeyFVMKJEVPLWCLMC-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.10
Rot. Bonds4

About [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate

[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate (PubChem CID 740769) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
PubChem CID740769
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
SMILESCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)=O
InChIInChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
InChIKeyFVMKJEVPLWCLMC-UHFFFAOYSA-N
XLogP4.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The IUPAC name of [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate (CID 740769) is [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate.
What is the SMILES notation for [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The canonical SMILES for [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate is CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)=O.
What is the InChIKey of [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
The InChIKey is FVMKJEVPLWCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3.
What are the key properties of [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate?
[3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate has a molecular weight of 343.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate is sourced from PubChem (CID 740769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).