ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate

C16H19N3O3S — CID 164907004

IUPACethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc(-c2cccc(N(C)C)c2)cs1
InChIInChI=1S/C16H19N3O3S/c1-4-22-15(21)9-14(20)18-16-17-13(10-23-16)11-6-5-7-12(8-11)19(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyPHBWNXMDCFXKTJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate

ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate (PubChem CID 164907004) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
PubChem CID164907004
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc(-c2cccc(N(C)C)c2)cs1
InChIInChI=1S/C16H19N3O3S/c1-4-22-15(21)9-14(20)18-16-17-13(10-23-16)11-6-5-7-12(8-11)19(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyPHBWNXMDCFXKTJ-UHFFFAOYSA-N
XLogP2.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]carbamate
CID 162743793
ethyl 2-[[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 13177556
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
3-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859281
ethyl 2-[[3-(2-anilino-1,3-thiazol-4-yl)phenyl]carbamoylamino]acetate
CID 42764224
ethyl 2-[methyl-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]amino]acetate
CID 52825036
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenoxy)acetamide
CID 28861553
2-chloro-N-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 164888892
tert-butyl 2-[methyl-[4-[3-[2-(propanoylamino)-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetate
CID 170360331
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
2-amino-N-[4-(3-methylphenyl)-1,3-thiazol-2-yl]acetamide;2-butan-2-yloxy-4-methylpentane
CID 154668569

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate (CID 164907004) is ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1nc(-c2cccc(N(C)C)c2)cs1.
What is the InChIKey of ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
The InChIKey is PHBWNXMDCFXKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-22-15(21)9-14(20)18-16-17-13(10-23-16)11-6-5-7-12(8-11)19(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,20).
What are the key properties of ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate?
ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate has a molecular weight of 333.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 164907004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).