methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate

C15H16N4O5S — CID 20590567

IUPACmethyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate
SMILESCCC(Nc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1)C(=O)OC
InChIInChI=1S/C15H16N4O5S/c1-3-10(14(21)24-2)17-15-18-13(16)12(25-15)11(20)8-4-6-9(7-5-8)19(22)23/h4-7,10H,3,16H2,1-2H3,(H,17,18)
InChIKeyGRKYSEZMIPCMGQ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.23
Rot. Bonds7

About methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate

methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate (PubChem CID 20590567) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate
PubChem CID20590567
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Namemethyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate
SMILESCCC(Nc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1)C(=O)OC
InChIInChI=1S/C15H16N4O5S/c1-3-10(14(21)24-2)17-15-18-13(16)12(25-15)11(20)8-4-6-9(7-5-8)19(22)23/h4-7,10H,3,16H2,1-2H3,(H,17,18)
InChIKeyGRKYSEZMIPCMGQ-UHFFFAOYSA-N
XLogP2.23
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.23
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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Related Compounds

[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
CID 42647858
2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 134094865
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
CID 115353228
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 20590574
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone
CID 23800286
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
ethyl 4-[[4-amino-5-(4-bromobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate?
The IUPAC name of methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate (CID 20590567) is methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate.
What is the SMILES notation for methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate?
The canonical SMILES for methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate is CCC(Nc1nc(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)s1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate?
The InChIKey is GRKYSEZMIPCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c1-3-10(14(21)24-2)17-15-18-13(16)12(25-15)11(20)8-4-6-9(7-5-8)19(22)23/h4-7,10H,3,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate?
methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate has a molecular weight of 364.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate is sourced from PubChem (CID 20590567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).