ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

C14H13N3O5S — CID 814169

IUPACethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13N3O5S/c1-2-22-12(18)7-10-8-23-14(15-10)16-13(19)9-4-3-5-11(6-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,15,16,19)
InChIKeyAELBLOWMMYGHHY-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 814169) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID814169
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Nameethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H13N3O5S/c1-2-22-12(18)7-10-8-23-14(15-10)16-13(19)9-4-3-5-11(6-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,15,16,19)
InChIKeyAELBLOWMMYGHHY-UHFFFAOYSA-N
XLogP2.41
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.41
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

[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
Ethyl (2-{[(4-methylphenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 702014
[2-(Benzoylamino)-1,3-thiazol-4-yl]acetic acid
CID 677066
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 678894
2-[2-[[Benzamido(sulfanylidene)methyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 805875
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 879594
Ethyl (2-{[(4-nitrophenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 882136
Ethyl {2-[(3,5-dimethylbenzoyl)amino]-1,3-thiazol-4-yl}acetate
CID 912543
[2-(4-Bromo-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 985462
{2-[3-(2-Methyl-benzoyl)-thioureido]-thiazol-4-yl}-acetic acid ethyl ester
CID 1072709
Ethyl 2-(2-(3-(4-methylbenzoyl)thioureido)thiazol-4-yl)acetate
CID 1330547
Ethyl (2-{[4-(butyrylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2202531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 814169) is ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AELBLOWMMYGHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-2-22-12(18)7-10-8-23-14(15-10)16-13(19)9-4-3-5-11(6-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,15,16,19).
What are the key properties of ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 335.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 814169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).