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

C18H15N3O3S2 — CID 112841598

IUPAC4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S2/c1-25-16-8-7-13(9-15(16)21(23)24)18(22)19-10-17-20-14(11-26-17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyKVOWOHHBKXTIET-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.37
Rot. Bonds6

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

4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 112841598) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID112841598
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCSc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O3S2/c1-25-16-8-7-13(9-15(16)21(23)24)18(22)19-10-17-20-14(11-26-17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)
InChIKeyKVOWOHHBKXTIET-UHFFFAOYSA-N
XLogP4.37
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.37
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-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
CID 24509020
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 7918098
1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55841683
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
4-chloro-3-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261964

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide (CID 112841598) is 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide is CSc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is KVOWOHHBKXTIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-25-16-8-7-13(9-15(16)21(23)24)18(22)19-10-17-20-14(11-26-17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22).
What are the key properties of 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide?
4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 112841598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).