2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

C18H13Cl2N3O4S — CID 11575762

IUPAC2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)c(=O)c1CCO
InChIInChI=1S/C18H13Cl2N3O4S/c1-8-11(2-3-24)16(25)23(22-8)18-21-14(7-28-18)12-5-9-4-10(19)6-13(20)15(9)27-17(12)26/h4-7,22,24H,2-3H2,1H3
InChIKeyOVWDANLEQWJBBA-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 11575762) has the molecular formula C18H13Cl2N3O4S and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID11575762
Molecular FormulaC18H13Cl2N3O4S
Molecular Weight438.29 g/mol
Exact Mass437.00
IUPAC Name2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)c(=O)c1CCO
InChIInChI=1S/C18H13Cl2N3O4S/c1-8-11(2-3-24)16(25)23(22-8)18-21-14(7-28-18)12-5-9-4-10(19)6-13(20)15(9)27-17(12)26/h4-7,22,24H,2-3H2,1H3
InChIKeyOVWDANLEQWJBBA-UHFFFAOYSA-N
XLogP3.55
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (CID 11575762) is 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)c(=O)c1CCO.
What is the InChIKey of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is OVWDANLEQWJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4S/c1-8-11(2-3-24)16(25)23(22-8)18-21-14(7-28-18)12-5-9-4-10(19)6-13(20)15(9)27-17(12)26/h4-7,22,24H,2-3H2,1H3.
What are the key properties of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 438.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 11575762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).