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

C19H21ClN4O6S — CID 16962082

IUPACethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)n1
InChIInChI=1S/C19H21ClN4O6S/c1-4-30-15(25)8-12-9-31-19(21-12)23-18(27)16(10(2)3)22-17(26)11-5-6-13(20)14(7-11)24(28)29/h5-7,9-10,16H,4,8H2,1-3H3,(H,22,26)(H,21,23,27)
InChIKeyNIOVPFYQRZCDIT-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.20
Rot. Bonds9

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

ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16962082) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID16962082
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC Nameethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)n1
InChIInChI=1S/C19H21ClN4O6S/c1-4-30-15(25)8-12-9-31-19(21-12)23-18(27)16(10(2)3)22-17(26)11-5-6-13(20)14(7-11)24(28)29/h5-7,9-10,16H,4,8H2,1-3H3,(H,22,26)(H,21,23,27)
InChIKeyNIOVPFYQRZCDIT-UHFFFAOYSA-N
XLogP3.20
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 26246877
ethyl 2-[2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598315
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 17481677
ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 38937088
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
ethyl 2-[2-[[(2R)-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1313392
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 16962082) is ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NIOVPFYQRZCDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6S/c1-4-30-15(25)8-12-9-31-19(21-12)23-18(27)16(10(2)3)22-17(26)11-5-6-13(20)14(7-11)24(28)29/h5-7,9-10,16H,4,8H2,1-3H3,(H,22,26)(H,21,23,27).
What are the key properties of ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 468.92 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).