methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate

C16H16N4O5S — CID 38986923

IUPACmethyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N4O5S/c1-25-14(21)7-11-8-26-16(18-11)19-15(22)9-2-5-12(17-10-3-4-10)13(6-9)20(23)24/h2,5-6,8,10,17H,3-4,7H2,1H3,(H,18,19,22)
InChIKeyHDXYDWFTNBLDTQ-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.59
Rot. Bonds7

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

methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 38986923) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID38986923
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Namemethyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N4O5S/c1-25-14(21)7-11-8-26-16(18-11)19-15(22)9-2-5-12(17-10-3-4-10)13(6-9)20(23)24/h2,5-6,8,10,17H,3-4,7H2,1H3,(H,18,19,22)
InChIKeyHDXYDWFTNBLDTQ-UHFFFAOYSA-N
XLogP2.59
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
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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Related Compounds

4-(cyclopropylamino)-N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 52713596
ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 17481677
methyl 2-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 55656104
methyl 2-[2-[(3-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 35569810
methyl 2-[2-(cyclopropylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 47197345
methyl 2-[2-[(6-methoxypyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 38985431
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
methyl 2-[2-(1,3-benzothiazole-6-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 9166067
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 42933449
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 38986923) is methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HDXYDWFTNBLDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-25-14(21)7-11-8-26-16(18-11)19-15(22)9-2-5-12(17-10-3-4-10)13(6-9)20(23)24/h2,5-6,8,10,17H,3-4,7H2,1H3,(H,18,19,22).
What are the key properties of methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 376.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 38986923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).