(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate

C18H14N2O4S — CID 8629207

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S/c1-12-9-14(7-8-16(12)20(22)23)18(21)24-10-15-11-25-17(19-15)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeySAWVQRVJGNTAKY-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.38
Rot. Bonds5

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 8629207) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
PubChem CID8629207
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S/c1-12-9-14(7-8-16(12)20(22)23)18(21)24-10-15-11-25-17(19-15)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeySAWVQRVJGNTAKY-UHFFFAOYSA-N
XLogP4.38
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2082955
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate (CID 8629207) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is SAWVQRVJGNTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-12-9-14(7-8-16(12)20(22)23)18(21)24-10-15-11-25-17(19-15)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 354.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8629207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).