ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate

C12H10ClN3O4S — CID 22282457

IUPACethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c1-2-20-11(17)10-9(15-12(14)21-10)6-3-4-7(13)8(5-6)16(18)19/h3-5H,2H2,1H3,(H2,14,15)
InChIKeyLEBZNHQOOFAZED-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate

ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 22282457) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
PubChem CID22282457
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Nameethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c1-2-20-11(17)10-9(15-12(14)21-10)6-3-4-7(13)8(5-6)16(18)19/h3-5H,2H2,1H3,(H2,14,15)
InChIKeyLEBZNHQOOFAZED-UHFFFAOYSA-N
XLogP3.13
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.13
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 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
ethyl 2-amino-4-(3,5-dichlorophenyl)-1,3-thiazole-5-carboxylate
CID 34173292
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099046
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
ethyl 5-amino-1-(4-chloro-3-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 2451192
2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511440
ethyl 2-amino-4-naphthalen-1-yl-1,3-thiazole-5-carboxylate
CID 53440975
2-amino-4-(4-ethoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95482127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate (CID 22282457) is ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N)nc1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is LEBZNHQOOFAZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-2-20-11(17)10-9(15-12(14)21-10)6-3-4-7(13)8(5-6)16(18)19/h3-5H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 327.75 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 22282457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).