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

C20H18N4O5S — CID 17481677

IUPACethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18N4O5S/c1-2-29-18(25)11-15-12-30-20(22-15)23-19(26)13-8-9-16(17(10-13)24(27)28)21-14-6-4-3-5-7-14/h3-10,12,21H,2,11H2,1H3,(H,22,23,26)
InChIKeyKTQSEYHLNSZGFJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 17481677) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID17481677
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Nameethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18N4O5S/c1-2-29-18(25)11-15-12-30-20(22-15)23-19(26)13-8-9-16(17(10-13)24(27)28)21-14-6-4-3-5-7-14/h3-10,12,21H,2,11H2,1H3,(H,22,23,26)
InChIKeyKTQSEYHLNSZGFJ-UHFFFAOYSA-N
XLogP4.15
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.15
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'}

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Related Compounds

methyl 2-[2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 38986923
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[2-[[4-(pyrimidin-2-ylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 71704945
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16962082
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 27257229
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19298580
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 38937088
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 17481677) is ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KTQSEYHLNSZGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-2-29-18(25)11-15-12-30-20(22-15)23-19(26)13-8-9-16(17(10-13)24(27)28)21-14-6-4-3-5-7-14/h3-10,12,21H,2,11H2,1H3,(H,22,23,26).
What are the key properties of ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 426.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 17481677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).