3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one

C20H21N3O4S — CID 174955050

IUPAC3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
SMILESCCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1
InChIInChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3
InChIKeyHUVZLVHSIDPOLA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.71
Rot. Bonds3

About 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one

3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one (PubChem CID 174955050) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
PubChem CID174955050
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
SMILESCCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1
InChIInChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3
InChIKeyHUVZLVHSIDPOLA-UHFFFAOYSA-N
XLogP2.71
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one (CID 174955050) is 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one is CCN1CCN(C(=O)c2sc(-c3cc4ccc(O)cc4oc3=O)nc2C)CC1.
What is the InChIKey of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
The InChIKey is HUVZLVHSIDPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-22-6-8-23(9-7-22)19(25)17-12(2)21-18(28-17)15-10-13-4-5-14(24)11-16(13)27-20(15)26/h4-5,10-11,24H,3,6-9H2,1-2H3.
What are the key properties of 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one?
3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one has a molecular weight of 399.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one is sourced from PubChem (CID 174955050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).