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

C17H19N3O5S2 — CID 5187438

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIInChI=1S/C17H19N3O5S2/c1-4-10(2)18-15(21)8-25-16(22)13-7-12(20(23)24)5-6-14(13)27-17-19-11(3)9-26-17/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)
InChIKeyGOZNIEBJFLFQPB-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.58
Rot. Bonds8

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

[2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 5187438) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID5187438
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1
InChIInChI=1S/C17H19N3O5S2/c1-4-10(2)18-15(21)8-25-16(22)13-7-12(20(23)24)5-6-14(13)27-17-19-11(3)9-26-17/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)
InChIKeyGOZNIEBJFLFQPB-UHFFFAOYSA-N
XLogP3.58
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 5187438) is [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is CCC(C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is GOZNIEBJFLFQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-4-10(2)18-15(21)8-25-16(22)13-7-12(20(23)24)5-6-14(13)27-17-19-11(3)9-26-17/h5-7,9-10H,4,8H2,1-3H3,(H,18,21).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 409.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 5187438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).