2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide

C22H14ClN3O3S — CID 6212738

IUPAC2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClN3O3S/c23-18-7-2-1-6-17(18)22(27)24-15-5-3-4-14(12-15)8-11-21-25-19-10-9-16(26(28)29)13-20(19)30-21/h1-13H,(H,24,27)/b11-8+
InChIKeyAHJYQZRLLJBYFD-DHZHZOJOSA-N
MW435.89 g/mol
LogP6.28
Rot. Bonds5

About 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide (PubChem CID 6212738) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
PubChem CID6212738
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1Cl
InChIInChI=1S/C22H14ClN3O3S/c23-18-7-2-1-6-17(18)22(27)24-15-5-3-4-14(12-15)8-11-21-25-19-10-9-16(26(28)29)13-20(19)30-21/h1-13H,(H,24,27)/b11-8+
InChIKeyAHJYQZRLLJBYFD-DHZHZOJOSA-N
XLogP6.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 56.28
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

2-chloro-N-[3-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide
CID 27113677
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
3-chloro-5-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 135734491
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 8861224
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23997863
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide (CID 6212738) is 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide is O=C(Nc1cccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide?
The InChIKey is AHJYQZRLLJBYFD-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-18-7-2-1-6-17(18)22(27)24-15-5-3-4-14(12-15)8-11-21-25-19-10-9-16(26(28)29)13-20(19)30-21/h1-13H,(H,24,27)/b11-8+.
What are the key properties of 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide has a molecular weight of 435.89 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenyl]benzamide is sourced from PubChem (CID 6212738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).