ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate

C21H19F3N2O3S — CID 15341758

IUPACethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1C
InChIInChI=1S/C21H19F3N2O3S/c1-3-29-18(28)9-8-17(27)26(15-7-5-4-6-12(15)2)11-16-25-20-19(24)13(22)10-14(23)21(20)30-16/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyVQNZVXKTODDHNV-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.90
Rot. Bonds7

About ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate

ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (PubChem CID 15341758) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
PubChem CID15341758
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Nameethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1C
InChIInChI=1S/C21H19F3N2O3S/c1-3-29-18(28)9-8-17(27)26(15-7-5-4-6-12(15)2)11-16-25-20-19(24)13(22)10-14(23)21(20)30-16/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyVQNZVXKTODDHNV-UHFFFAOYSA-N
XLogP4.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (CID 15341758) is ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The InChIKey is VQNZVXKTODDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-3-29-18(28)9-8-17(27)26(15-7-5-4-6-12(15)2)11-16-25-20-19(24)13(22)10-14(23)21(20)30-16/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate has a molecular weight of 436.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 15341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).