(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate

C15H12N4O4S — CID 75504243

IUPAC(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate
SMILESCc1csc(COC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[nH]2)n1
InChIInChI=1S/C15H12N4O4S/c1-9-8-24-13(17-9)7-23-15(20)12-6-16-14(18-12)10-3-2-4-11(5-10)19(21)22/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyYBERGZCURKNTQD-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.11
Rot. Bonds5

About (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate

(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate (PubChem CID 75504243) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate
PubChem CID75504243
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate
SMILESCc1csc(COC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[nH]2)n1
InChIInChI=1S/C15H12N4O4S/c1-9-8-24-13(17-9)7-23-15(20)12-6-16-14(18-12)10-3-2-4-11(5-10)19(21)22/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyYBERGZCURKNTQD-UHFFFAOYSA-N
XLogP3.11
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 55443938
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109153
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
N-[2-(cyclopropylcarbamoyl)-4-methoxyphenyl]-2-(3-nitrophenyl)-1H-imidazole-5-carboxamide
CID 75455496
2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
CID 99701279
5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66315548
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 88690561
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate (CID 75504243) is (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate is Cc1csc(COC(=O)c2cnc(-c3cccc([N+](=O)[O-])c3)[nH]2)n1.
What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate?
The InChIKey is YBERGZCURKNTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-9-8-24-13(17-9)7-23-15(20)12-6-16-14(18-12)10-3-2-4-11(5-10)19(21)22/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate?
(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 75504243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).