ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C16H15BrN2O3S — CID 2408873

IUPACethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Br)c2)n1
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b7-6+
InChIKeyVCHDBJFOXLZKKI-VOTSOKGWSA-N
MW395.28 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2408873) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2408873
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Nameethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Br)c2)n1
InChIInChI=1S/C16H15BrN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b7-6+
InChIKeyVCHDBJFOXLZKKI-VOTSOKGWSA-N
XLogP3.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 2408873) is ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2cccc(Br)c2)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VCHDBJFOXLZKKI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-2-22-15(21)9-13-10-23-16(18-13)19-14(20)7-6-11-4-3-5-12(17)8-11/h3-8,10H,2,9H2,1H3,(H,18,19,20)/b7-6+.
What are the key properties of ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 395.28 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2408873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).