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

C20H19N3O4S — CID 19197461

IUPAC2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1c(C(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-12(2)27-15-9-7-14(8-10-15)17-11-28-20(21-17)22-19(24)16-5-4-6-18(13(16)3)23(25)26/h4-12H,1-3H3,(H,21,22,24)
InChIKeyVIXGUVVZQMCBBT-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.07
Rot. Bonds6

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

2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 19197461) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID19197461
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1c(C(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-12(2)27-15-9-7-14(8-10-15)17-11-28-20(21-17)22-19(24)16-5-4-6-18(13(16)3)23(25)26/h4-12H,1-3H3,(H,21,22,24)
InChIKeyVIXGUVVZQMCBBT-UHFFFAOYSA-N
XLogP5.07
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.07
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-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19197460
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
2-methyl-3-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8914285
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
4,6-dimethyl-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 19224462
4-propan-2-yloxy-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4118646
5-nitro-N-[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 127049733
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2,3-dimethoxybenzamide
CID 19582579
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 19197461) is 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide is Cc1c(C(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is VIXGUVVZQMCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(2)27-15-9-7-14(8-10-15)17-11-28-20(21-17)22-19(24)16-5-4-6-18(13(16)3)23(25)26/h4-12H,1-3H3,(H,21,22,24).
What are the key properties of 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide?
2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 397.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 19197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).