[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C24H23N3O4S — CID 27706581

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)n(Cc3ccco3)c2C)cs1
InChIInChI=1S/C24H23N3O4S/c1-16-12-22(17(2)26(16)13-21-10-7-11-30-21)23(29)31-14-19-15-32-24(25-19)27(18(3)28)20-8-5-4-6-9-20/h4-12,15H,13-14H2,1-3H3
InChIKeyHQINQKOINHDWKN-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.24
Rot. Bonds7

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 27706581) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID27706581
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)n(Cc3ccco3)c2C)cs1
InChIInChI=1S/C24H23N3O4S/c1-16-12-22(17(2)26(16)13-21-10-7-11-30-21)23(29)31-14-19-15-32-24(25-19)27(18(3)28)20-8-5-4-6-9-20/h4-12,15H,13-14H2,1-3H3
InChIKeyHQINQKOINHDWKN-UHFFFAOYSA-N
XLogP5.24
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540691
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8965631
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31275419
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 27706581) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(C)n(Cc3ccco3)c2C)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is HQINQKOINHDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-12-22(17(2)26(16)13-21-10-7-11-30-21)23(29)31-14-19-15-32-24(25-19)27(18(3)28)20-8-5-4-6-9-20/h4-12,15H,13-14H2,1-3H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 27706581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).