N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide

C20H19F3N2O2S — CID 22463280

IUPACN-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C20H19F3N2O2S/c1-2-18(27)24-9-3-4-12-5-7-16(26)14(10-12)19-25-15-11-13(20(21,22)23)6-8-17(15)28-19/h2,5-8,10-11,19,25-26H,1,3-4,9H2,(H,24,27)
InChIKeyKCGXQDVZSBPCKE-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.86
Rot. Bonds6

About N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide

N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide (PubChem CID 22463280) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide
PubChem CID22463280
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC NameN-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C20H19F3N2O2S/c1-2-18(27)24-9-3-4-12-5-7-16(26)14(10-12)19-25-15-11-13(20(21,22)23)6-8-17(15)28-19/h2,5-8,10-11,19,25-26H,1,3-4,9H2,(H,24,27)
InChIKeyKCGXQDVZSBPCKE-UHFFFAOYSA-N
XLogP4.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide (CID 22463280) is N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide is C=CC(=O)NCCCc1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1.
What is the InChIKey of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide?
The InChIKey is KCGXQDVZSBPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-2-18(27)24-9-3-4-12-5-7-16(26)14(10-12)19-25-15-11-13(20(21,22)23)6-8-17(15)28-19/h2,5-8,10-11,19,25-26H,1,3-4,9H2,(H,24,27).
What are the key properties of N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide?
N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide has a molecular weight of 408.45 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-hydroxy-3-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenyl]propyl]prop-2-enamide is sourced from PubChem (CID 22463280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).