N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

C17H11F2N3O3S — CID 39038251

IUPACN-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(-c3c(F)cccc3F)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O3S/c1-9-7-10(5-6-14(9)22(24)25)16(23)21-17-20-13(8-26-17)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,21,23)
InChIKeyPMBMTFPAWPFAOM-UHFFFAOYSA-N
MW375.36 g/mol
LogP4.56
Rot. Bonds4

About N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide

N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 39038251) has the molecular formula C17H11F2N3O3S and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID39038251
Molecular FormulaC17H11F2N3O3S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC NameN-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc(-c3c(F)cccc3F)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2N3O3S/c1-9-7-10(5-6-14(9)22(24)25)16(23)21-17-20-13(8-26-17)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,21,23)
InChIKeyPMBMTFPAWPFAOM-UHFFFAOYSA-N
XLogP4.56
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 39036652
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 4592752
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
2-methyl-3-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914285
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 39038759
3-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)-4-nitrobenzamide
CID 37018543
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 71901306
4-chloro-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094660
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 53269035

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide (CID 39038251) is N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2nc(-c3c(F)cccc3F)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is PMBMTFPAWPFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O3S/c1-9-7-10(5-6-14(9)22(24)25)16(23)21-17-20-13(8-26-17)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H,20,21,23).
What are the key properties of N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 375.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 39038251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).