ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate

C20H22BrN3O4S — CID 87230528

IUPACethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2ncc(Br)s2)cc1C(=O)C1CCCC1
InChIInChI=1S/C20H22BrN3O4S/c1-2-28-17(25)9-13-7-8-14(10-15(13)18(26)12-5-3-4-6-12)23-19(27)24-20-22-11-16(21)29-20/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,27)
InChIKeySAXCNEGROZCHKC-UHFFFAOYSA-N
MW480.38 g/mol
LogP5.03
Rot. Bonds7

About ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate

ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate (PubChem CID 87230528) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate
PubChem CID87230528
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Nameethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2ncc(Br)s2)cc1C(=O)C1CCCC1
InChIInChI=1S/C20H22BrN3O4S/c1-2-28-17(25)9-13-7-8-14(10-15(13)18(26)12-5-3-4-6-12)23-19(27)24-20-22-11-16(21)29-20/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,27)
InChIKeySAXCNEGROZCHKC-UHFFFAOYSA-N
XLogP5.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate (CID 87230528) is ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Nc2ncc(Br)s2)cc1C(=O)C1CCCC1.
What is the InChIKey of ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate?
The InChIKey is SAXCNEGROZCHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-2-28-17(25)9-13-7-8-14(10-15(13)18(26)12-5-3-4-6-12)23-19(27)24-20-22-11-16(21)29-20/h7-8,10-12H,2-6,9H2,1H3,(H2,22,23,24,27).
What are the key properties of ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate?
ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate has a molecular weight of 480.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-(cyclopentanecarbonyl)phenyl]acetate is sourced from PubChem (CID 87230528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).