[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

C19H17ClN2O5S2 — CID 41423731

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17ClN2O5S2/c1-11-8-14(12(2)22(11)19-21-6-7-28-19)16(23)10-27-18(24)13-4-5-15(20)17(9-13)29(3,25)26/h4-9H,10H2,1-3H3
InChIKeyKNRDZYHOMWKECM-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.65
Rot. Bonds6

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 41423731) has the molecular formula C19H17ClN2O5S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID41423731
Molecular FormulaC19H17ClN2O5S2
Molecular Weight452.94 g/mol
Exact Mass452.03
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17ClN2O5S2/c1-11-8-14(12(2)22(11)19-21-6-7-28-19)16(23)10-27-18(24)13-4-5-15(20)17(9-13)29(3,25)26/h4-9H,10H2,1-3H3
InChIKeyKNRDZYHOMWKECM-UHFFFAOYSA-N
XLogP3.65
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999986
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 47009459
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146924
[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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8710040
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 30476905
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate (CID 41423731) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is KNRDZYHOMWKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S2/c1-11-8-14(12(2)22(11)19-21-6-7-28-19)16(23)10-27-18(24)13-4-5-15(20)17(9-13)29(3,25)26/h4-9H,10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 452.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 41423731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).