[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C17H18N4O7S2 — CID 4016399

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIInChI=1S/C17H18N4O7S2/c1-10-9-29-17(19-10)30-13-4-3-11(21(25)26)7-12(13)15(23)28-8-14(22)20-16(24)18-5-6-27-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,20,22,24)
InChIKeyLZLRVFOGIDQBOC-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.14
Rot. Bonds9

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 4016399) has the molecular formula C17H18N4O7S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID4016399
Molecular FormulaC17H18N4O7S2
Molecular Weight454.49 g/mol
Exact Mass454.06
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIInChI=1S/C17H18N4O7S2/c1-10-9-29-17(19-10)30-13-4-3-11(21(25)26)7-12(13)15(23)28-8-14(22)20-16(24)18-5-6-27-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,20,22,24)
InChIKeyLZLRVFOGIDQBOC-UHFFFAOYSA-N
XLogP2.14
TPSA149.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 4016399) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is LZLRVFOGIDQBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S2/c1-10-9-29-17(19-10)30-13-4-3-11(21(25)26)7-12(13)15(23)28-8-14(22)20-16(24)18-5-6-27-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,18,20,22,24).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 454.49 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 4016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).