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

C17H16N4O5S2 — CID 175018579

IUPACethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(N)=S)n1
InChIInChI=1S/C17H16N4O5S2/c1-2-26-15(23)9-12-10-28-17(19-12)20(16(18)27)14(22)8-5-11-3-6-13(7-4-11)21(24)25/h3-8,10H,2,9H2,1H3,(H2,18,27)
InChIKeyPBXFAIOBKDMMIE-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.45
Rot. Bonds7

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

ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 175018579) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID175018579
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Nameethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(N)=S)n1
InChIInChI=1S/C17H16N4O5S2/c1-2-26-15(23)9-12-10-28-17(19-12)20(16(18)27)14(22)8-5-11-3-6-13(7-4-11)21(24)25/h3-8,10H,2,9H2,1H3,(H2,18,27)
InChIKeyPBXFAIOBKDMMIE-UHFFFAOYSA-N
XLogP2.45
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 31201445
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
ethyl 2-[2-[[(2R)-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1313392
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3901118
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
ethyl 2-[2-(4-fluoro-N-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80575049
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-(N,3,5-trimethylanilino)-1,3-thiazol-4-yl]acetate
CID 80574171
ethyl 2-[2-[methyl(3,3,3-trifluoropropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 175018579) is ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)C(N)=S)n1.
What is the InChIKey of ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PBXFAIOBKDMMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c1-2-26-15(23)9-12-10-28-17(19-12)20(16(18)27)14(22)8-5-11-3-6-13(7-4-11)21(24)25/h3-8,10H,2,9H2,1H3,(H2,18,27).
What are the key properties of ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 420.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 175018579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).