ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate

C20H21N3O4S — CID 30212283

IUPACethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C20H21N3O4S/c1-4-26-20(25)22-15-6-5-7-16(11-15)27-12-18(24)17-10-13(2)23(14(17)3)19-21-8-9-28-19/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyKBAQYPPXQSIVHB-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.38
Rot. Bonds7

About ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate

ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate (PubChem CID 30212283) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
PubChem CID30212283
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C20H21N3O4S/c1-4-26-20(25)22-15-6-5-7-16(11-15)27-12-18(24)17-10-13(2)23(14(17)3)19-21-8-9-28-19/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyKBAQYPPXQSIVHB-UHFFFAOYSA-N
XLogP4.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
CID 26036273
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605021
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590524
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate (CID 30212283) is ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate is CCOC(=O)Nc1cccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)c1.
What is the InChIKey of ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
The InChIKey is KBAQYPPXQSIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-26-20(25)22-15-6-5-7-16(11-15)27-12-18(24)17-10-13(2)23(14(17)3)19-21-8-9-28-19/h5-11H,4,12H2,1-3H3,(H,22,25).
What are the key properties of ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate?
ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate is sourced from PubChem (CID 30212283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).