[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

C20H18ClN3O5S — CID 4019087

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN3O5S/c1-12(20(26)23-16-11-13(24(27)28)9-10-14(16)21)29-19(25)8-4-7-18-22-15-5-2-3-6-17(15)30-18/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,23,26)
InChIKeyMGGGGKBRABFIKZ-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.75
Rot. Bonds8

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 4019087) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID4019087
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H18ClN3O5S/c1-12(20(26)23-16-11-13(24(27)28)9-10-14(16)21)29-19(25)8-4-7-18-22-15-5-2-3-6-17(15)30-18/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,23,26)
InChIKeyMGGGGKBRABFIKZ-UHFFFAOYSA-N
XLogP4.75
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.75
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 [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate 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

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673272
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 4019087) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(OC(=O)CCCc1nc2ccccc2s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is MGGGGKBRABFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c1-12(20(26)23-16-11-13(24(27)28)9-10-14(16)21)29-19(25)8-4-7-18-22-15-5-2-3-6-17(15)30-18/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,23,26).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 447.90 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 4019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).