N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide

C14H7ClN4O5S — CID 3512224

IUPACN-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H7ClN4O5S/c15-12-8(5-7(18(21)22)6-10(12)19(23)24)13(20)17-14-16-9-3-1-2-4-11(9)25-14/h1-6H,(H,16,17,20)
InChIKeyLLDGBZWBDMQFOR-UHFFFAOYSA-N
MW378.75 g/mol
LogP4.02
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide

N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide (PubChem CID 3512224) has the molecular formula C14H7ClN4O5S and a molecular weight of 378.75 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
PubChem CID3512224
Molecular FormulaC14H7ClN4O5S
Molecular Weight378.75 g/mol
Exact Mass377.98
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
SMILESO=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H7ClN4O5S/c15-12-8(5-7(18(21)22)6-10(12)19(23)24)13(20)17-14-16-9-3-1-2-4-11(9)25-14/h1-6H,(H,16,17,20)
InChIKeyLLDGBZWBDMQFOR-UHFFFAOYSA-N
XLogP4.02
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 54.02
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

2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 3276112
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
N-(1,3-benzothiazol-2-yl)-2-chloro-5-hydroxybenzamide
CID 106501274
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
1-(1,3-benzothiazol-2-ylamino)-3,3-dimethylbutan-2-one;2,4,6-trinitrophenol
CID 90486469

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide (CID 3512224) is N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide is O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide?
The InChIKey is LLDGBZWBDMQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN4O5S/c15-12-8(5-7(18(21)22)6-10(12)19(23)24)13(20)17-14-16-9-3-1-2-4-11(9)25-14/h1-6H,(H,16,17,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide?
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide has a molecular weight of 378.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 3512224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).