[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

C28H30N4O7S2 — CID 158950943

IUPAC[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
SMILESCC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CO)cs1
InChIInChI=1S/C15H16N2O4S.C13H14N2O3S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18;1-8-4-12(15(17)18)9(2)3-10(8)5-13-14-11(6-16)7-19-13/h4-5,8H,6-7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3
InChIKeyJLKMTHWBEMLELY-UHFFFAOYSA-N
MW598.70 g/mol
LogP6.07
Rot. Bonds9

About [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

[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 (PubChem CID 158950943) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158950943
Molecular FormulaC28H30N4O7S2
Molecular Weight598.70 g/mol
Exact Mass598.16
IUPAC Name[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
SMILESCC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CO)cs1
InChIInChI=1S/C15H16N2O4S.C13H14N2O3S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18;1-8-4-12(15(17)18)9(2)3-10(8)5-13-14-11(6-16)7-19-13/h4-5,8H,6-7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3
InChIKeyJLKMTHWBEMLELY-UHFFFAOYSA-N
XLogP6.07
TPSA158.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
CID 71250691
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]methyl acetate;dihydrochloride
CID 90185071
[2-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]-1,3-thiazol-4-yl]methyl acetate
CID 145045093
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)methyl acetate
CID 70952756
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-nitrobenzoate
CID 30043959

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCc1csc(Cc2cc(C)c([N+](=O)[O-])cc2C)n1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(CO)cs1.
What is the InChIKey of [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?
The InChIKey is JLKMTHWBEMLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S.C13H14N2O3S/c1-9-5-14(17(19)20)10(2)4-12(9)6-15-16-13(8-22-15)7-21-11(3)18;1-8-4-12(15(17)18)9(2)3-10(8)5-13-14-11(6-16)7-19-13/h4-5,8H,6-7H2,1-3H3;3-4,7,16H,5-6H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 598.70 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158950943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).