2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate

C21H23N3O4S — CID 175879867

IUPAC2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1csc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1
InChIInChI=1S/C21H23N3O4S/c1-14(25)27-10-5-16-13-29-20(22-16)18-11-15-3-4-17(12-19(15)28-21(18)26)24-8-6-23(2)7-9-24/h3-4,11-13H,5-10H2,1-2H3
InChIKeyGBICQTCZFLSSNQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate

2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate (PubChem CID 175879867) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate
PubChem CID175879867
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1csc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1
InChIInChI=1S/C21H23N3O4S/c1-14(25)27-10-5-16-13-29-20(22-16)18-11-15-3-4-17(12-19(15)28-21(18)26)24-8-6-23(2)7-9-24/h3-4,11-13H,5-10H2,1-2H3
InChIKeyGBICQTCZFLSSNQ-UHFFFAOYSA-N
XLogP2.77
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate?
The IUPAC name of 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate (CID 175879867) is 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate?
The canonical SMILES for 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate is CC(=O)OCCc1csc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1.
What is the InChIKey of 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate?
The InChIKey is GBICQTCZFLSSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(25)27-10-5-16-13-29-20(22-16)18-11-15-3-4-17(12-19(15)28-21(18)26)24-8-6-23(2)7-9-24/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate?
2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate has a molecular weight of 413.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(4-methylpiperazin-1-yl)-2-oxochromen-3-yl]-1,3-thiazol-4-yl]ethyl acetate is sourced from PubChem (CID 175879867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).