methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate

C18H15N3O5S — CID 9372535

IUPACmethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c1-20(10-16-19-14-5-3-4-6-15(14)27-16)17(22)11-7-12(18(23)26-2)9-13(8-11)21(24)25/h3-9H,10H2,1-2H3
InChIKeyMXTDOPOAUQMVBZ-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate

methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate (PubChem CID 9372535) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
PubChem CID9372535
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namemethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c1-20(10-16-19-14-5-3-4-6-15(14)27-16)17(22)11-7-12(18(23)26-2)9-13(8-11)21(24)25/h3-9H,10H2,1-2H3
InChIKeyMXTDOPOAUQMVBZ-UHFFFAOYSA-N
XLogP3.26
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 60787815
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate (CID 9372535) is methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is MXTDOPOAUQMVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-20(10-16-19-14-5-3-4-6-15(14)27-16)17(22)11-7-12(18(23)26-2)9-13(8-11)21(24)25/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 385.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9372535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).