[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

C16H11N3O5S — CID 1144073

IUPAC[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H11N3O5S/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-16-17-13-7-4-11(19(22)23)8-14(13)25-16/h2-8H,1H3,(H,17,18,21)
InChIKeyBHIHRLBVNDBCDK-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.38
Rot. Bonds4

About [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate

[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 1144073) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID1144073
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H11N3O5S/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-16-17-13-7-4-11(19(22)23)8-14(13)25-16/h2-8H,1H3,(H,17,18,21)
InChIKeyBHIHRLBVNDBCDK-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947933
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213

Frequently Asked Questions

What is the IUPAC name of [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (CID 1144073) is [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is BHIHRLBVNDBCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-16-17-13-7-4-11(19(22)23)8-14(13)25-16/h2-8H,1H3,(H,17,18,21).
What are the key properties of [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 357.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 1144073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).