1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol

C21H17F3N2OS — CID 42948587

IUPAC1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol
SMILESCCNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H17F3N2OS/c1-2-25-16-12-11-15(13-7-3-4-8-14(13)16)20(27,21(22,23)24)19-26-17-9-5-6-10-18(17)28-19/h3-12,25,27H,2H2,1H3
InChIKeyRTOMWCQJZCAMEH-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.68
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol

1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol (PubChem CID 42948587) has the molecular formula C21H17F3N2OS and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol
PubChem CID42948587
Molecular FormulaC21H17F3N2OS
Molecular Weight402.44 g/mol
Exact Mass402.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol
SMILESCCNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C21H17F3N2OS/c1-2-25-16-12-11-15(13-7-3-4-8-14(13)16)20(27,21(22,23)24)19-26-17-9-5-6-10-18(17)28-19/h3-12,25,27H,2H2,1H3
InChIKeyRTOMWCQJZCAMEH-UHFFFAOYSA-N
XLogP5.68
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol (CID 42948587) is 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol is CCNc1ccc(C(O)(c2nc3ccccc3s2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol?
The InChIKey is RTOMWCQJZCAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2OS/c1-2-25-16-12-11-15(13-7-3-4-8-14(13)16)20(27,21(22,23)24)19-26-17-9-5-6-10-18(17)28-19/h3-12,25,27H,2H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol?
1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol has a molecular weight of 402.44 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-[4-(ethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 42948587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).