ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate

C17H18N2O4S — CID 169435852

IUPACethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
SMILESC/C=C(\C(=O)OCC)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H18N2O4S/c1-3-13(15(20)22-4-2)14-11-24-16(18-14)19-17(21)23-10-12-8-6-5-7-9-12/h3,5-9,11H,4,10H2,1-2H3,(H,18,19,21)/b13-3-
InChIKeyIEOYZKBSBBHCGU-DXNYSGJVSA-N
MW346.41 g/mol
LogP3.86
Rot. Bonds6

About ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate

ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate (PubChem CID 169435852) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
PubChem CID169435852
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
SMILESC/C=C(\C(=O)OCC)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H18N2O4S/c1-3-13(15(20)22-4-2)14-11-24-16(18-14)19-17(21)23-10-12-8-6-5-7-9-12/h3,5-9,11H,4,10H2,1-2H3,(H,18,19,21)/b13-3-
InChIKeyIEOYZKBSBBHCGU-DXNYSGJVSA-N
XLogP3.86
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
CID 131866101
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 135386932
3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 54311814

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate (CID 169435852) is ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate is C/C=C(\C(=O)OCC)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate?
The InChIKey is IEOYZKBSBBHCGU-DXNYSGJVSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-3-13(15(20)22-4-2)14-11-24-16(18-14)19-17(21)23-10-12-8-6-5-7-9-12/h3,5-9,11H,4,10H2,1-2H3,(H,18,19,21)/b13-3-.
What are the key properties of ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate?
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate has a molecular weight of 346.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate is sourced from PubChem (CID 169435852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).