4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide

C19H17N3O3S2 — CID 24509020

IUPAC4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S2/c1-12-21-16(11-27-12)14-5-3-13(4-6-14)10-20-19(23)15-7-8-18(26-2)17(9-15)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyBIGSODHANGGSGQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.68
Rot. Bonds6

About 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide

4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 24509020) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
PubChem CID24509020
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O3S2/c1-12-21-16(11-27-12)14-5-3-13(4-6-14)10-20-19(23)15-7-8-18(26-2)17(9-15)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyBIGSODHANGGSGQ-UHFFFAOYSA-N
XLogP4.68
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 112841598
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
3-fluoro-4-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397907
3,5-difluoro-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397079
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
CID 108738372
4-(2-methoxyethylamino)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-nitrobenzamide
CID 24552949
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 108725343
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide (CID 24509020) is 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide is CSc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is BIGSODHANGGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-12-21-16(11-27-12)14-5-3-13(4-6-14)10-20-19(23)15-7-8-18(26-2)17(9-15)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,23).
What are the key properties of 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide?
4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 399.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 24509020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).