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

C20H16FN3O4S2 — CID 55413155

IUPACmethyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H16FN3O4S2/c1-12(25)24(16-6-4-3-5-14(16)21)20-22-13(11-30-20)7-8-17(26)23-15-9-10-29-18(15)19(27)28-2/h3-11H,1-2H3,(H,23,26)/b8-7+
InChIKeyFLORITDHVPOKBO-BQYQJAHWSA-N
MW445.50 g/mol
LogP4.47
Rot. Bonds6

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

methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 55413155) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID55413155
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC Namemethyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H16FN3O4S2/c1-12(25)24(16-6-4-3-5-14(16)21)20-22-13(11-30-20)7-8-17(26)23-15-9-10-29-18(15)19(27)28-2/h3-11H,1-2H3,(H,23,26)/b8-7+
InChIKeyFLORITDHVPOKBO-BQYQJAHWSA-N
XLogP4.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 26589886
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687423
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(4-methylphenoxy)phenyl]prop-2-enamide
CID 26890894
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
CID 98837896
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)prop-2-enamide
CID 26727834
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859935

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate (CID 55413155) is methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is FLORITDHVPOKBO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c1-12(25)24(16-6-4-3-5-14(16)21)20-22-13(11-30-20)7-8-17(26)23-15-9-10-29-18(15)19(27)28-2/h3-11H,1-2H3,(H,23,26)/b8-7+.
What are the key properties of methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55413155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).