[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C17H21N5O7S2 — CID 55309101

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CNS(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H21N5O7S2/c1-4-21(11(2)23)17-20-12(10-30-17)9-29-16(24)8-19-31(27,28)13-5-6-14(18-3)15(7-13)22(25)26/h5-7,10,18-19H,4,8-9H2,1-3H3
InChIKeyOYOKMMQTTLTJSP-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.49
Rot. Bonds10

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 55309101) has the molecular formula C17H21N5O7S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID55309101
Molecular FormulaC17H21N5O7S2
Molecular Weight471.52 g/mol
Exact Mass471.09
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCCN(C(C)=O)c1nc(COC(=O)CNS(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C17H21N5O7S2/c1-4-21(11(2)23)17-20-12(10-30-17)9-29-16(24)8-19-31(27,28)13-5-6-14(18-3)15(7-13)22(25)26/h5-7,10,18-19H,4,8-9H2,1-3H3
InChIKeyOYOKMMQTTLTJSP-UHFFFAOYSA-N
XLogP1.49
TPSA160.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42975484
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 30995341
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 55323218
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 31201445
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 55309101) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CCN(C(C)=O)c1nc(COC(=O)CNS(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is OYOKMMQTTLTJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O7S2/c1-4-21(11(2)23)17-20-12(10-30-17)9-29-16(24)8-19-31(27,28)13-5-6-14(18-3)15(7-13)22(25)26/h5-7,10,18-19H,4,8-9H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 471.52 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 55309101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).