methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate

C21H22FN3O4S — CID 55572199

IUPACmethyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CCCC1
InChIInChI=1S/C21H22FN3O4S/c1-14(26)25(17-8-4-3-7-16(17)22)20-23-15(13-30-20)9-10-18(27)24-21(19(28)29-2)11-5-6-12-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,24,27)/b10-9+
InChIKeyIMRQXTYTWQLNII-MDZDMXLPSA-N
MW431.49 g/mol
LogP3.58
Rot. Bonds6

About methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate (PubChem CID 55572199) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
PubChem CID55572199
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Namemethyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CCCC1
InChIInChI=1S/C21H22FN3O4S/c1-14(26)25(17-8-4-3-7-16(17)22)20-23-15(13-30-20)9-10-18(27)24-21(19(28)29-2)11-5-6-12-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,24,27)/b10-9+
InChIKeyIMRQXTYTWQLNII-MDZDMXLPSA-N
XLogP3.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate (CID 55572199) is methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CCCC1.
What is the InChIKey of methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is IMRQXTYTWQLNII-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-14(26)25(17-8-4-3-7-16(17)22)20-23-15(13-30-20)9-10-18(27)24-21(19(28)29-2)11-5-6-12-21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,24,27)/b10-9+.
What are the key properties of methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55572199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).