ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C14H13BrN2O4S — CID 2309599

IUPACethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIInChI=1S/C14H13BrN2O4S/c1-2-20-13(19)7-9-8-22-14(16-9)17-12(18)6-4-10-3-5-11(15)21-10/h3-6,8H,2,7H2,1H3,(H,16,17,18)/b6-4+
InChIKeyPFDZYDDTOQUDIQ-GQCTYLIASA-N
MW385.24 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2309599) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2309599
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC Nameethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1
InChIInChI=1S/C14H13BrN2O4S/c1-2-20-13(19)7-9-8-22-14(16-9)17-12(18)6-4-10-3-5-11(15)21-10/h3-6,8H,2,7H2,1H3,(H,16,17,18)/b6-4+
InChIKeyPFDZYDDTOQUDIQ-GQCTYLIASA-N
XLogP3.26
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
3-(5-bromofuran-2-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3895639
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 2309599) is ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(Br)o2)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PFDZYDDTOQUDIQ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-2-20-13(19)7-9-8-22-14(16-9)17-12(18)6-4-10-3-5-11(15)21-10/h3-6,8H,2,7H2,1H3,(H,16,17,18)/b6-4+.
What are the key properties of ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 385.24 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2309599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).