2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C18H15ClN4O5S — CID 4216398

IUPAC2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1OC
InChIInChI=1S/C18H15ClN4O5S/c1-27-14-6-3-10(7-15(14)28-2)8-16-21-22-18(29-16)20-17(24)12-5-4-11(23(25)26)9-13(12)19/h3-7,9H,8H2,1-2H3,(H,20,22,24)
InChIKeyVJXYELNOBQENDK-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.96
Rot. Bonds7

About 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 4216398) has the molecular formula C18H15ClN4O5S and a molecular weight of 434.86 g/mol. Its IUPAC name is 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID4216398
Molecular FormulaC18H15ClN4O5S
Molecular Weight434.86 g/mol
Exact Mass434.05
IUPAC Name2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1OC
InChIInChI=1S/C18H15ClN4O5S/c1-27-14-6-3-10(7-15(14)28-2)8-16-21-22-18(29-16)20-17(24)12-5-4-11(23(25)26)9-13(12)19/h3-7,9H,8H2,1-2H3,(H,20,22,24)
InChIKeyVJXYELNOBQENDK-UHFFFAOYSA-N
XLogP3.96
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 162638617
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 4216398) is 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is COc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)s2)cc1OC.
What is the InChIKey of 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is VJXYELNOBQENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5S/c1-27-14-6-3-10(7-15(14)28-2)8-16-21-22-18(29-16)20-17(24)12-5-4-11(23(25)26)9-13(12)19/h3-7,9H,8H2,1-2H3,(H,20,22,24).
What are the key properties of 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 434.86 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 4216398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).