7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

C18H16F3N3O2S — CID 71621712

IUPAC7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESC[C@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1
InChIInChI=1S/C18H16F3N3O2S/c1-10-8-24(5-4-22-10)12-3-2-11-6-13(17(25)26-14(11)7-12)16-23-15(9-27-16)18(19,20)21/h2-3,6-7,9-10,22H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyOJCCOGPRYSDGIN-JTQLQIEISA-N
MW395.41 g/mol
LogP3.73
Rot. Bonds2

About 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 71621712) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID71621712
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESC[C@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1
InChIInChI=1S/C18H16F3N3O2S/c1-10-8-24(5-4-22-10)12-3-2-11-6-13(17(25)26-14(11)7-12)16-23-15(9-27-16)18(19,20)21/h2-3,6-7,9-10,22H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyOJCCOGPRYSDGIN-JTQLQIEISA-N
XLogP3.73
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (CID 71621712) is 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is C[C@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1.
What is the InChIKey of 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is OJCCOGPRYSDGIN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-10-8-24(5-4-22-10)12-3-2-11-6-13(17(25)26-14(11)7-12)16-23-15(9-27-16)18(19,20)21/h2-3,6-7,9-10,22H,4-5,8H2,1H3/t10-/m0/s1.
What are the key properties of 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 395.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 71621712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).