ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C20H24N4O5S2 — CID 141182671

IUPACethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)c1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H24N4O5S2/c1-5-28-16(26)14(22-19(27)29-20(2,3)4)13-11-31-18(21-13)24-17(30)23-15(25)12-9-7-6-8-10-12/h6-11,14H,5H2,1-4H3,(H,22,27)(H2,21,23,24,25,30)
InChIKeyBPFSIHAAYWIKOZ-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 141182671) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID141182671
Molecular FormulaC20H24N4O5S2
Molecular Weight464.57 g/mol
Exact Mass464.12
IUPAC Nameethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)c1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H24N4O5S2/c1-5-28-16(26)14(22-19(27)29-20(2,3)4)13-11-31-18(21-13)24-17(30)23-15(25)12-9-7-6-8-10-12/h6-11,14H,5H2,1-4H3,(H,22,27)(H2,21,23,24,25,30)
InChIKeyBPFSIHAAYWIKOZ-UHFFFAOYSA-N
XLogP3.40
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

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
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
N-[[4-[2-(acetamidomethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 54571870
N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 174335205
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 18822966
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-(2-phenylpiperidin-1-yl)butanoate
CID 87839043
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 141182671) is ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCOC(=O)C(NC(=O)OC(C)(C)C)c1csc(NC(=S)NC(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is BPFSIHAAYWIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-5-28-16(26)14(22-19(27)29-20(2,3)4)13-11-31-18(21-13)24-17(30)23-15(25)12-9-7-6-8-10-12/h6-11,14H,5H2,1-4H3,(H,22,27)(H2,21,23,24,25,30).
What are the key properties of ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 464.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 141182671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).