[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C18H15N3O4S — CID 26004569

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H15N3O4S/c1-10(17(23)21-13-5-2-11(3-6-13)16(19)22)25-18(24)12-4-7-14-15(8-12)26-9-20-14/h2-10H,1H3,(H2,19,22)(H,21,23)/t10-/m0/s1
InChIKeyWMIZHKIXWZKHOK-JTQLQIEISA-N
MW369.40 g/mol
LogP2.58
Rot. Bonds5

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 26004569) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID26004569
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H15N3O4S/c1-10(17(23)21-13-5-2-11(3-6-13)16(19)22)25-18(24)12-4-7-14-15(8-12)26-9-20-14/h2-10H,1H3,(H2,19,22)(H,21,23)/t10-/m0/s1
InChIKeyWMIZHKIXWZKHOK-JTQLQIEISA-N
XLogP2.58
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190294
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 26004569) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is WMIZHKIXWZKHOK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10(17(23)21-13-5-2-11(3-6-13)16(19)22)25-18(24)12-4-7-14-15(8-12)26-9-20-14/h2-10H,1H3,(H2,19,22)(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 26004569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).