ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

C22H21BrN2O4S — CID 167356734

IUPACethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(Cc1ncc(-c2ccc(Br)cc2)s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H21BrN2O4S/c1-2-28-21(26)18(25-22(27)29-14-15-6-4-3-5-7-15)12-20-24-13-19(30-20)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3,(H,25,27)
InChIKeyPONFMBUSWPWLBT-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.97
Rot. Bonds8

About ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 167356734) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID167356734
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Nameethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(Cc1ncc(-c2ccc(Br)cc2)s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H21BrN2O4S/c1-2-28-21(26)18(25-22(27)29-14-15-6-4-3-5-7-15)12-20-24-13-19(30-20)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3,(H,25,27)
InChIKeyPONFMBUSWPWLBT-UHFFFAOYSA-N
XLogP4.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135395667

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 167356734) is ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(Cc1ncc(-c2ccc(Br)cc2)s1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PONFMBUSWPWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-2-28-21(26)18(25-22(27)29-14-15-6-4-3-5-7-15)12-20-24-13-19(30-20)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 489.39 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 167356734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).