methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate

C19H18N4O4S — CID 46385294

IUPACmethyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
SMILESCCC(=O)Nc1nc2cc(NC(=O)Nc3cccc(C(=O)OC)c3)ccc2s1
InChIInChI=1S/C19H18N4O4S/c1-3-16(24)23-19-22-14-10-13(7-8-15(14)28-19)21-18(26)20-12-6-4-5-11(9-12)17(25)27-2/h4-10H,3H2,1-2H3,(H2,20,21,26)(H,22,23,24)
InChIKeyUACQPDVJGKLJEJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate

methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate (PubChem CID 46385294) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
PubChem CID46385294
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Namemethyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
SMILESCCC(=O)Nc1nc2cc(NC(=O)Nc3cccc(C(=O)OC)c3)ccc2s1
InChIInChI=1S/C19H18N4O4S/c1-3-16(24)23-19-22-14-10-13(7-8-15(14)28-19)21-18(26)20-12-6-4-5-11(9-12)17(25)27-2/h4-10H,3H2,1-2H3,(H2,20,21,26)(H,22,23,24)
InChIKeyUACQPDVJGKLJEJ-UHFFFAOYSA-N
XLogP4.08
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]thiophene-2-carboxamide
CID 46328581
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-1H-indole-2-carboxamide
CID 50784269
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
CID 50882223
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-[5-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46385355
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate (CID 46385294) is methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate is CCC(=O)Nc1nc2cc(NC(=O)Nc3cccc(C(=O)OC)c3)ccc2s1.
What is the InChIKey of methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate?
The InChIKey is UACQPDVJGKLJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-16(24)23-19-22-14-10-13(7-8-15(14)28-19)21-18(26)20-12-6-4-5-11(9-12)17(25)27-2/h4-10H,3H2,1-2H3,(H2,20,21,26)(H,22,23,24).
What are the key properties of methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate?
methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate has a molecular weight of 398.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate is sourced from PubChem (CID 46385294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).