methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate

C24H16N4O5S — CID 126142575

IUPACmethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1
InChIInChI=1S/C24H16N4O5S/c1-33-22(31)13-6-8-14(9-7-13)25-23(32)26-15-10-11-18-19(12-15)34-24(27-18)28-20(29)16-4-2-3-5-17(16)21(28)30/h2-12H,1H3,(H2,25,26,32)
InChIKeyYIDBUYQOSKIICD-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate

methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate (PubChem CID 126142575) has the molecular formula C24H16N4O5S and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
PubChem CID126142575
Molecular FormulaC24H16N4O5S
Molecular Weight472.48 g/mol
Exact Mass472.08
IUPAC Namemethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1
InChIInChI=1S/C24H16N4O5S/c1-33-22(31)13-6-8-14(9-7-13)25-23(32)26-15-10-11-18-19(12-15)34-24(27-18)28-20(29)16-4-2-3-5-17(16)21(28)30/h2-12H,1H3,(H2,25,26,32)
InChIKeyYIDBUYQOSKIICD-UHFFFAOYSA-N
XLogP4.53
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
CID 126138217
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-phenylurea
CID 126146907
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(furan-2-ylmethyl)urea
CID 126142980
3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
CID 126142296
1-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-3-(2-methoxyphenyl)urea
CID 126143751
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 4-(quinoxalin-6-ylcarbamoylamino)benzoate
CID 3934673
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate (CID 126142575) is methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The InChIKey is YIDBUYQOSKIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5S/c1-33-22(31)13-6-8-14(9-7-13)25-23(32)26-15-10-11-18-19(12-15)34-24(27-18)28-20(29)16-4-2-3-5-17(16)21(28)30/h2-12H,1H3,(H2,25,26,32).
What are the key properties of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate has a molecular weight of 472.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate is sourced from PubChem (CID 126142575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).