4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide

C20H20N4O3S2 — CID 31115911

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H20N4O3S2/c1-14-23-16(12-28-14)13-29-17-8-6-15(7-9-17)20(25)22-11-10-21-18-4-2-3-5-19(18)24(26)27/h2-9,12,21H,10-11,13H2,1H3,(H,22,25)
InChIKeyXVZWKDNDODYIKO-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.49
Rot. Bonds9

About 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide

4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide (PubChem CID 31115911) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
PubChem CID31115911
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide
SMILESCc1nc(CSc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H20N4O3S2/c1-14-23-16(12-28-14)13-29-17-8-6-15(7-9-17)20(25)22-11-10-21-18-4-2-3-5-19(18)24(26)27/h2-9,12,21H,10-11,13H2,1H3,(H,22,25)
InChIKeyXVZWKDNDODYIKO-UHFFFAOYSA-N
XLogP4.49
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322
N-[2-(ethoxymethyl)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86821843
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9278900

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide (CID 31115911) is 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide is Cc1nc(CSc2ccc(C(=O)NCCNc3ccccc3[N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
The InChIKey is XVZWKDNDODYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-14-23-16(12-28-14)13-29-17-8-6-15(7-9-17)20(25)22-11-10-21-18-4-2-3-5-19(18)24(26)27/h2-9,12,21H,10-11,13H2,1H3,(H,22,25).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide?
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide has a molecular weight of 428.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 31115911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).