methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate

C16H18N4O5S — CID 2180796

IUPACmethyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)8-12-18-19-15(26-12)17-13(21)9-5-10(14(22)25-4)7-11(6-9)20(23)24/h5-7H,8H2,1-4H3,(H,17,19,21)
InChIKeyCJEMVAAEQWZJFG-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.07
Rot. Bonds5

About methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 2180796) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID2180796
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Namemethyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)8-12-18-19-15(26-12)17-13(21)9-5-10(14(22)25-4)7-11(6-9)20(23)24/h5-7H,8H2,1-4H3,(H,17,19,21)
InChIKeyCJEMVAAEQWZJFG-UHFFFAOYSA-N
XLogP3.07
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.07
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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Related Compounds

methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 1213815
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153333

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 2180796) is methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is CJEMVAAEQWZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-16(2,3)8-12-18-19-15(26-12)17-13(21)9-5-10(14(22)25-4)7-11(6-9)20(23)24/h5-7H,8H2,1-4H3,(H,17,19,21).
What are the key properties of methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 378.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).