ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

C14H12ClN3O5S — CID 5167153

IUPACethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O5S/c1-2-23-12(19)5-8-7-24-14(16-8)17-13(20)10-6-9(18(21)22)3-4-11(10)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,20)
InChIKeyOTSJUTOGZJIWRP-UHFFFAOYSA-N
MW369.79 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 5167153) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID5167153
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Nameethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O5S/c1-2-23-12(19)5-8-7-24-14(16-8)17-13(20)10-6-9(18(21)22)3-4-11(10)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,20)
InChIKeyOTSJUTOGZJIWRP-UHFFFAOYSA-N
XLogP3.06
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 53.06
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'}

Analyze ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
ethyl 2-[2-[[(2R)-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1313392
ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 38937088
2-chloro-5-nitro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 78775864
ethyl 2-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139388
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16962082
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
methyl 2-[2-[(2-chloro-5-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 106502724
ethyl 2-[2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119672760
ethyl 2-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 43019001
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 5167153) is ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OTSJUTOGZJIWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c1-2-23-12(19)5-8-7-24-14(16-8)17-13(20)10-6-9(18(21)22)3-4-11(10)15/h3-4,6-7H,2,5H2,1H3,(H,16,17,20).
What are the key properties of ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 369.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 5167153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).