7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide

C25H21BrN2O4S — CID 12005682

IUPAC7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide
SMILESBr.CCN(CC)c1ccc2cc(-c3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc2c1
InChIInChI=1S/C25H20N2O4S.BrH/c1-3-27(4-2)17-10-9-16-12-19(25(29)31-22(16)13-17)23-26-20(14-32-23)18-11-15-7-5-6-8-21(15)30-24(18)28;/h5-14H,3-4H2,1-2H3;1H
InChIKeyPSSTWKLRGYRLGC-UHFFFAOYSA-N
MW525.42 g/mol
LogP6.11
Rot. Bonds5

About 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide

7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide (PubChem CID 12005682) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide
PubChem CID12005682
Molecular FormulaC25H21BrN2O4S
Molecular Weight525.42 g/mol
Exact Mass524.04
IUPAC Name7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide
SMILESBr.CCN(CC)c1ccc2cc(-c3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc2c1
InChIInChI=1S/C25H20N2O4S.BrH/c1-3-27(4-2)17-10-9-16-12-19(25(29)31-22(16)13-17)23-26-20(14-32-23)18-11-15-7-5-6-8-21(15)30-24(18)28;/h5-14H,3-4H2,1-2H3;1H
InChIKeyPSSTWKLRGYRLGC-UHFFFAOYSA-N
XLogP6.11
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 56.11
H-Bond Donors ≤ 50
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 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide?
The IUPAC name of 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide (CID 12005682) is 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide.
What is the SMILES notation for 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide?
The canonical SMILES for 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide is Br.CCN(CC)c1ccc2cc(-c3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide?
The InChIKey is PSSTWKLRGYRLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S.BrH/c1-3-27(4-2)17-10-9-16-12-19(25(29)31-22(16)13-17)23-26-20(14-32-23)18-11-15-7-5-6-8-21(15)30-24(18)28;/h5-14H,3-4H2,1-2H3;1H.
What are the key properties of 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide?
7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide has a molecular weight of 525.42 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]chromen-2-one;hydrobromide is sourced from PubChem (CID 12005682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).