3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C22H19F3N2O3S — CID 1180990

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3
InChIKeyAMMYPDPRRHQRTJ-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.42
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 1180990) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID1180990
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3
InChIKeyAMMYPDPRRHQRTJ-UHFFFAOYSA-N
XLogP5.42
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 1180990) is 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c(CN(C)C)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is AMMYPDPRRHQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-4-11-9-12-18(29)16(21-26-14-7-5-6-8-15(14)31-21)20(22(23,24)25)30-19(12)13(17(11)28)10-27(2)3/h5-9,28H,4,10H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 448.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 1180990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).