[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate

C24H23N3O4S — CID 42984799

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(NC(=O)C4CC4)cc3)cs2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-2-8-18(9-3-15)25-21(28)12-22-26-20(14-32-22)13-31-24(30)17-6-10-19(11-7-17)27-23(29)16-4-5-16/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,25,28)(H,27,29)
InChIKeyWFEGENYOQJSPPM-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.34
Rot. Bonds8

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 42984799) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
PubChem CID42984799
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(NC(=O)C4CC4)cc3)cs2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-2-8-18(9-3-15)25-21(28)12-22-26-20(14-32-22)13-31-24(30)17-6-10-19(11-7-17)27-23(29)16-4-5-16/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,25,28)(H,27,29)
InChIKeyWFEGENYOQJSPPM-UHFFFAOYSA-N
XLogP4.34
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate with MolForge

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31601334
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 16601206
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
CID 31166959
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
CID 33256257
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519736
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate (CID 42984799) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(NC(=O)C4CC4)cc3)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is WFEGENYOQJSPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-2-8-18(9-3-15)25-21(28)12-22-26-20(14-32-22)13-31-24(30)17-6-10-19(11-7-17)27-23(29)16-4-5-16/h2-3,6-11,14,16H,4-5,12-13H2,1H3,(H,25,28)(H,27,29).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 449.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 42984799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).