(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

C16H19N3O5S — CID 18166317

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)cs1
InChIInChI=1S/C16H19N3O5S/c1-3-15-18-11(10-25-15)9-24-16(20)13-8-12(19(21)22)4-5-14(13)17-6-7-23-2/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyIWGICSHMTNCIFR-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.03
Rot. Bonds9

About (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 18166317) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID18166317
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)cs1
InChIInChI=1S/C16H19N3O5S/c1-3-15-18-11(10-25-15)9-24-16(20)13-8-12(19(21)22)4-5-14(13)17-6-7-23-2/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyIWGICSHMTNCIFR-UHFFFAOYSA-N
XLogP3.03
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815740
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 35345181
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 18166317) is (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is CCc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is IWGICSHMTNCIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-15-18-11(10-25-15)9-24-16(20)13-8-12(19(21)22)4-5-14(13)17-6-7-23-2/h4-5,8,10,17H,3,6-7,9H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 365.41 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 18166317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).