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

C14H8ClN3O3S — CID 16850432

IUPAC2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccccc1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-10-4-2-1-3-9(10)13(19)17-14-16-11-7-8(18(20)21)5-6-12(11)22-14/h1-7H,(H,16,17,19)
InChIKeyRYAYWIBEQZKDML-UHFFFAOYSA-N
MW333.76 g/mol
LogP4.11
Rot. Bonds3

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

2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16850432) has the molecular formula C14H8ClN3O3S and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16850432
Molecular FormulaC14H8ClN3O3S
Molecular Weight333.76 g/mol
Exact Mass333.00
IUPAC Name2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccccc1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-10-4-2-1-3-9(10)13(19)17-14-16-11-7-8(18(20)21)5-6-12(11)22-14/h1-7H,(H,16,17,19)
InChIKeyRYAYWIBEQZKDML-UHFFFAOYSA-N
XLogP4.11
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
2-chloro-N-[3-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 27113677
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
4-cyano-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850455
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide (CID 16850432) is 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RYAYWIBEQZKDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3S/c15-10-4-2-1-3-9(10)13(19)17-14-16-11-7-8(18(20)21)5-6-12(11)22-14/h1-7H,(H,16,17,19).
What are the key properties of 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide?
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 333.76 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16850432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).