[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C16H13ClN4O5S — CID 23853914

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCC(OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O5S/c1-9(15(23)19-13-3-2-11(21(24)25)7-12(13)17)26-14(22)6-10-8-20-4-5-27-16(20)18-10/h2-5,7-9H,6H2,1H3,(H,19,23)
InChIKeyRQXLKWRFQXWZPT-UHFFFAOYSA-N
MW408.82 g/mol
LogP3.07
Rot. Bonds6

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 23853914) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID23853914
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESCC(OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN4O5S/c1-9(15(23)19-13-3-2-11(21(24)25)7-12(13)17)26-14(22)6-10-8-20-4-5-27-16(20)18-10/h2-5,7-9H,6H2,1H3,(H,19,23)
InChIKeyRQXLKWRFQXWZPT-UHFFFAOYSA-N
XLogP3.07
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43029588
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817382
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817220
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16958541
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 23853914) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is CC(OC(=O)Cc1cn2ccsc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is RQXLKWRFQXWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c1-9(15(23)19-13-3-2-11(21(24)25)7-12(13)17)26-14(22)6-10-8-20-4-5-27-16(20)18-10/h2-5,7-9H,6H2,1H3,(H,19,23).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 408.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 23853914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).