[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C15H14ClN3O5S — CID 41380552

IUPAC[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C15H14ClN3O5S/c1-7-13(25-9(3)17-7)15(21)24-8(2)14(20)18-12-5-4-10(19(22)23)6-11(12)16/h4-6,8H,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyFZGMMBFSQSUIOT-QMMMGPOBSA-N
MW383.81 g/mol
LogP3.51
Rot. Bonds5

About [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 41380552) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID41380552
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C15H14ClN3O5S/c1-7-13(25-9(3)17-7)15(21)24-8(2)14(20)18-12-5-4-10(19(22)23)6-11(12)16/h4-6,8H,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyFZGMMBFSQSUIOT-QMMMGPOBSA-N
XLogP3.51
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.51
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 [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721
[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] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3965010
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 41185300
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 41380552) is [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is FZGMMBFSQSUIOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-7-13(25-9(3)17-7)15(21)24-8(2)14(20)18-12-5-4-10(19(22)23)6-11(12)16/h4-6,8H,1-3H3,(H,18,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41380552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).