(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate

C12H10N2O5S — CID 18759172

IUPAC(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1ncc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N2O5S/c1-8-13-6-11(20-8)7-18-12(15)19-10-4-2-9(3-5-10)14(16)17/h2-6H,7H2,1H3
InChIKeyTZFSQNZXWHILOZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.08
Rot. Bonds4

About (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate

(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 18759172) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
PubChem CID18759172
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1ncc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H10N2O5S/c1-8-13-6-11(20-8)7-18-12(15)19-10-4-2-9(3-5-10)14(16)17/h2-6H,7H2,1H3
InChIKeyTZFSQNZXWHILOZ-UHFFFAOYSA-N
XLogP3.08
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
CID 63020472
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
CID 178080051
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
[5-[(4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79764786
[5-chloro-2-(5-cyclohexyloxy-6-methylpyrazin-2-yl)thiophen-3-yl]methyl (4-nitrophenyl) carbonate
CID 167071093
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate (CID 18759172) is (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate is Cc1ncc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is TZFSQNZXWHILOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-8-13-6-11(20-8)7-18-12(15)19-10-4-2-9(3-5-10)14(16)17/h2-6H,7H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 294.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 18759172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).