2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C22H14Cl2N4O3S2 — CID 124529606

IUPAC2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl2N4O3S2/c23-14-2-1-13(18(24)9-14)11-25-16-5-8-19-20(10-16)33-22(27-19)32-12-21(29)26-15-3-6-17(7-4-15)28(30)31/h1-11H,12H2,(H,26,29)/b25-11+
InChIKeyVCMGNMXFXBJQJB-OPEKNORGSA-N
MW517.42 g/mol
LogP6.99
Rot. Bonds7

About 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 124529606) has the molecular formula C22H14Cl2N4O3S2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID124529606
Molecular FormulaC22H14Cl2N4O3S2
Molecular Weight517.42 g/mol
Exact Mass515.99
IUPAC Name2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl2N4O3S2/c23-14-2-1-13(18(24)9-14)11-25-16-5-8-19-20(10-16)33-22(27-19)32-12-21(29)26-15-3-6-17(7-4-15)28(30)31/h1-11H,12H2,(H,26,29)/b25-11+
InChIKeyVCMGNMXFXBJQJB-OPEKNORGSA-N
XLogP6.99
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 135723292
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 98105645
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135845975
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135819194
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 94848727

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 124529606) is 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is VCMGNMXFXBJQJB-OPEKNORGSA-N. The full InChI is InChI=1S/C22H14Cl2N4O3S2/c23-14-2-1-13(18(24)9-14)11-25-16-5-8-19-20(10-16)33-22(27-19)32-12-21(29)26-15-3-6-17(7-4-15)28(30)31/h1-11H,12H2,(H,26,29)/b25-11+.
What are the key properties of 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 517.42 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 124529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).