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

C19H17N3O3S2 — CID 7918098

IUPACN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCCc1ccc(-c2csc(NC(=O)c3ccc(SC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H17N3O3S2/c1-3-12-4-6-13(7-5-12)15-11-27-19(20-15)21-18(23)14-8-9-17(26-2)16(10-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeyUAUIHJFTRZSAOQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.25
Rot. Bonds6

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

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 7918098) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID7918098
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCCc1ccc(-c2csc(NC(=O)c3ccc(SC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H17N3O3S2/c1-3-12-4-6-13(7-5-12)15-11-27-19(20-15)21-18(23)14-8-9-17(26-2)16(10-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,21,23)
InChIKeyUAUIHJFTRZSAOQ-UHFFFAOYSA-N
XLogP5.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.25
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

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
4-methylsulfanyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-3-nitrobenzamide
CID 24509020
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
CID 52733543
4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
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-[4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 5212539
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41146668

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide (CID 7918098) is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide is CCc1ccc(-c2csc(NC(=O)c3ccc(SC)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is UAUIHJFTRZSAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-3-12-4-6-13(7-5-12)15-11-27-19(20-15)21-18(23)14-8-9-17(26-2)16(10-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 399.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 7918098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).