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

C18H20N4O6S2 — CID 2507544

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1
InChIInChI=1S/C18H20N4O6S2/c1-10-9-29-17(19-10)30-13-6-5-11(22(26)27)7-12(13)15(24)28-8-14(23)20-16(25)21-18(2,3)4/h5-7,9H,8H2,1-4H3,(H2,20,21,23,25)
InChIKeyCOOUSQMAOHFIAN-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.29
Rot. Bonds6

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 2507544) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID2507544
Molecular FormulaC18H20N4O6S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1
InChIInChI=1S/C18H20N4O6S2/c1-10-9-29-17(19-10)30-13-6-5-11(22(26)27)7-12(13)15(24)28-8-14(23)20-16(25)21-18(2,3)4/h5-7,9H,8H2,1-4H3,(H2,20,21,23,25)
InChIKeyCOOUSQMAOHFIAN-UHFFFAOYSA-N
XLogP3.29
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 2507544) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)n1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is COOUSQMAOHFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-10-9-29-17(19-10)30-13-6-5-11(22(26)27)7-12(13)15(24)28-8-14(23)20-16(25)21-18(2,3)4/h5-7,9H,8H2,1-4H3,(H2,20,21,23,25).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 452.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 2507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).