(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate

C18H13ClN2O5S — CID 16961700

IUPAC(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=O)n2CC(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H13ClN2O5S/c1-11-2-4-12(5-3-11)15-10-27-18(23)20(15)9-17(22)26-16-7-6-13(21(24)25)8-14(16)19/h2-8,10H,9H2,1H3
InChIKeyISFSUEAYMXMTQJ-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.05
Rot. Bonds5

About (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate

(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate (PubChem CID 16961700) has the molecular formula C18H13ClN2O5S and a molecular weight of 404.83 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
PubChem CID16961700
Molecular FormulaC18H13ClN2O5S
Molecular Weight404.83 g/mol
Exact Mass404.02
IUPAC Name(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=O)n2CC(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H13ClN2O5S/c1-11-2-4-12(5-3-11)15-10-27-18(23)20(15)9-17(22)26-16-7-6-13(21(24)25)8-14(16)19/h2-8,10H,9H2,1H3
InChIKeyISFSUEAYMXMTQJ-UHFFFAOYSA-N
XLogP4.05
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.05
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
(2-chloro-4-nitrophenyl) acetate
CID 14345185
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286997
(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile
CID 8609486
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-[4-(4-chloro-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936551
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16563467
4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545143
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024
2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]-N-methylsulfonylacetamide
CID 154805740

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate (CID 16961700) is (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate is Cc1ccc(-c2csc(=O)n2CC(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate?
The InChIKey is ISFSUEAYMXMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5S/c1-11-2-4-12(5-3-11)15-10-27-18(23)20(15)9-17(22)26-16-7-6-13(21(24)25)8-14(16)19/h2-8,10H,9H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate?
(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate has a molecular weight of 404.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 16961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).