2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate

C27H32N4O6S2 — CID 157190950

IUPAC2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cc([N+](=O)[O-])c(C)cc1CC(N)=S.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CC(=O)OC(C)C)cs1
InChIInChI=1S/C17H20N2O4S.C10H12N2O2S/c1-10(2)23-17(20)8-14-9-24-16(18-14)7-13-5-12(4)15(19(21)22)6-11(13)3;1-6-4-9(12(13)14)7(2)3-8(6)5-10(11)15/h5-6,9-10H,7-8H2,1-4H3;3-4H,5H2,1-2H3,(H2,11,15)
InChIKeyAPRNFICJULFFFL-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.79
Rot. Bonds9

About 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate

2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 157190950) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID157190950
Molecular FormulaC27H32N4O6S2
Molecular Weight572.71 g/mol
Exact Mass572.18
IUPAC Name2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cc([N+](=O)[O-])c(C)cc1CC(N)=S.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CC(=O)OC(C)C)cs1
InChIInChI=1S/C17H20N2O4S.C10H12N2O2S/c1-10(2)23-17(20)8-14-9-24-16(18-14)7-13-5-12(4)15(19(21)22)6-11(13)3;1-6-4-9(12(13)14)7(2)3-8(6)5-10(11)15/h5-6,9-10H,7-8H2,1-4H3;3-4H,5H2,1-2H3,(H2,11,15)
InChIKeyAPRNFICJULFFFL-UHFFFAOYSA-N
XLogP5.79
TPSA151.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methanol;[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]methyl acetate
CID 158950943
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649399
1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole
CID 161140306
2-[2-[(4-methyl-3-nitrophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 83969660
(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 134014127
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
ethyl 2-[2-[2-[(2-hydroxy-3,6-dimethyl-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623502
ethyl 2-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]acetate
CID 80574337
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate (CID 157190950) is 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate is Cc1cc([N+](=O)[O-])c(C)cc1CC(N)=S.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CC(=O)OC(C)C)cs1.
What is the InChIKey of 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is APRNFICJULFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S.C10H12N2O2S/c1-10(2)23-17(20)8-14-9-24-16(18-14)7-13-5-12(4)15(19(21)22)6-11(13)3;1-6-4-9(12(13)14)7(2)3-8(6)5-10(11)15/h5-6,9-10H,7-8H2,1-4H3;3-4H,5H2,1-2H3,(H2,11,15).
What are the key properties of 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate?
2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 572.71 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-nitrophenyl)ethanethioamide;propan-2-yl 2-[2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 157190950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).