methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate

C16H11N3O5S — CID 1202373

IUPACmethyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O5S/c1-24-15(21)10-6-9(7-11(8-10)19(22)23)14(20)18-16-17-12-4-2-3-5-13(12)25-16/h2-8H,1H3,(H,17,18,20)
InChIKeyIZNJLXKNFOSCPI-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate

methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate (PubChem CID 1202373) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
PubChem CID1202373
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Namemethyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O5S/c1-24-15(21)10-6-9(7-11(8-10)19(22)23)14(20)18-16-17-12-4-2-3-5-13(12)25-16/h2-8H,1H3,(H,17,18,20)
InChIKeyIZNJLXKNFOSCPI-UHFFFAOYSA-N
XLogP3.24
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
3,5-diacetamido-N-(1,3-benzothiazol-2-yl)benzamide
CID 35997967
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate (CID 1202373) is methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate?
The InChIKey is IZNJLXKNFOSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-24-15(21)10-6-9(7-11(8-10)19(22)23)14(20)18-16-17-12-4-2-3-5-13(12)25-16/h2-8H,1H3,(H,17,18,20).
What are the key properties of methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate?
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate has a molecular weight of 357.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 1202373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).