N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide

C19H17N3O4S — CID 7921823

IUPACN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-11-4-5-12(2)14(8-11)15-10-27-19(20-15)21-18(23)13-6-7-17(26-3)16(9-13)22(24)25/h4-10H,1-3H3,(H,20,21,23)
InChIKeyPMWGRWRTIOEAES-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.60
Rot. Bonds5

About N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 7921823) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
PubChem CID7921823
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-11-4-5-12(2)14(8-11)15-10-27-19(20-15)21-18(23)13-6-7-17(26-3)16(9-13)22(24)25/h4-10H,1-3H3,(H,20,21,23)
InChIKeyPMWGRWRTIOEAES-UHFFFAOYSA-N
XLogP4.60
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.60
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-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206
methyl 4-[[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 26723703
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2,4,5-trimethoxybenzamide
CID 8838918
2-bromo-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 86786839
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
4-(diethylaminomethyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 43070034

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide (CID 7921823) is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is PMWGRWRTIOEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-4-5-12(2)14(8-11)15-10-27-19(20-15)21-18(23)13-6-7-17(26-3)16(9-13)22(24)25/h4-10H,1-3H3,(H,20,21,23).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide?
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 383.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 7921823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).