ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C17H15ClN2O5S — CID 55492639

IUPACethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C17H15ClN2O5S/c1-2-23-15(22)7-11-8-26-17(19-11)20-14(21)4-3-10-5-12(18)16-13(6-10)24-9-25-16/h3-6,8H,2,7,9H2,1H3,(H,19,20,21)/b4-3+
InChIKeyFUVOXHPADZLCTD-ONEGZZNKSA-N
MW394.84 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 55492639) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID55492639
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Nameethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C17H15ClN2O5S/c1-2-23-15(22)7-11-8-26-17(19-11)20-14(21)4-3-10-5-12(18)16-13(6-10)24-9-25-16/h3-6,8H,2,7,9H2,1H3,(H,19,20,21)/b4-3+
InChIKeyFUVOXHPADZLCTD-ONEGZZNKSA-N
XLogP3.28
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
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(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2309599
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602606
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 55492639) is ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FUVOXHPADZLCTD-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-2-23-15(22)7-11-8-26-17(19-11)20-14(21)4-3-10-5-12(18)16-13(6-10)24-9-25-16/h3-6,8H,2,7,9H2,1H3,(H,19,20,21)/b4-3+.
What are the key properties of ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 394.84 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 55492639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).