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

C17H10Cl2N2O4S — CID 16563467

IUPAC(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H10Cl2N2O4S/c18-11-3-1-2-10(6-11)17-20-12(9-26-17)7-16(22)25-15-5-4-13(21(23)24)8-14(15)19/h1-6,8-9H,7H2
InChIKeyJWCIPVXNDGRWHV-UHFFFAOYSA-N
MW409.25 g/mol
LogP5.17
Rot. Bonds5

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

(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 16563467) has the molecular formula C17H10Cl2N2O4S and a molecular weight of 409.25 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID16563467
Molecular FormulaC17H10Cl2N2O4S
Molecular Weight409.25 g/mol
Exact Mass407.97
IUPAC Name(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H10Cl2N2O4S/c18-11-3-1-2-10(6-11)17-20-12(9-26-17)7-16(22)25-15-5-4-13(21(23)24)8-14(15)19/h1-6,8-9H,7H2
InChIKeyJWCIPVXNDGRWHV-UHFFFAOYSA-N
XLogP5.17
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.17
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'}, {'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
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18288385
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16601599
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 43029577
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
CID 15536453
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate (CID 16563467) is (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(-c2cccc(Cl)c2)n1)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is JWCIPVXNDGRWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4S/c18-11-3-1-2-10(6-11)17-20-12(9-26-17)7-16(22)25-15-5-4-13(21(23)24)8-14(15)19/h1-6,8-9H,7H2.
What are the key properties of (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
(2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 409.25 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16563467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).