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

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

ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 55339437) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID	55339437
Molecular Formula	C24H22FN3O4S2
Molecular Weight	499.59 g/mol
Exact Mass	499.10
IUPAC Name	ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILES	CCOC(=O)c1c(C2CC2)csc1NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChI	InChI=1S/C24H22FN3O4S2/c1-3-32-23(31)21-17(15-8-9-15)13-33-22(21)27-20(30)11-10-16-12-34-24(26-16)28(14(2)29)19-7-5-4-6-18(19)25/h4-7,10-13,15H,3,8-9H2,1-2H3,(H,27,30)/b11-10+
InChIKey	IXOGTKJJVOFBPH-ZHACJKMWSA-N
XLogP	5.73
TPSA	88.60 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate (CID 55339437) is ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1.

What is the InChIKey of ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate?

The InChIKey is IXOGTKJJVOFBPH-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/c1-3-32-23(31)21-17(15-8-9-15)13-33-22(21)27-20(30)11-10-16-12-34-24(26-16)28(14(2)29)19-7-5-4-6-18(19)25/h4-7,10-13,15H,3,8-9H2,1-2H3,(H,27,30)/b11-10+.

What are the key properties of ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate?

ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 55339437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).