ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate

C18H21N3O5S2 — CID 2332698

IUPACethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C18H21N3O5S2/c1-2-26-16(22)11-14-12-27-18(19-14)20-17(23)13-5-7-15(8-6-13)28(24,25)21-9-3-4-10-21/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23)
InChIKeyXHPJXYYDLDNMRN-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.29
Rot. Bonds7

About ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2332698) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID2332698
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Nameethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C18H21N3O5S2/c1-2-26-16(22)11-14-12-27-18(19-14)20-17(23)13-5-7-15(8-6-13)28(24,25)21-9-3-4-10-21/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23)
InChIKeyXHPJXYYDLDNMRN-UHFFFAOYSA-N
XLogP2.29
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 2332698) is ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XHPJXYYDLDNMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-2-26-16(22)11-14-12-27-18(19-14)20-17(23)13-5-7-15(8-6-13)28(24,25)21-9-3-4-10-21/h5-8,12H,2-4,9-11H2,1H3,(H,19,20,23).
What are the key properties of ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 423.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2332698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).