methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate

C23H17N3O4S — CID 1092394

IUPACmethyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)(H,25,26,27)
InChIKeyUQKNWKDPYJSLJM-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.59
Rot. Bonds5

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

methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (PubChem CID 1092394) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
PubChem CID1092394
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Namemethyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)(H,25,26,27)
InChIKeyUQKNWKDPYJSLJM-UHFFFAOYSA-N
XLogP4.59
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CID 1092394) is methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)Nc4ccccc4)cc3s2)cc1.
What is the InChIKey of methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The InChIKey is UQKNWKDPYJSLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H,1H3,(H,24,28)(H,25,26,27).
What are the key properties of methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate has a molecular weight of 431.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(phenylcarbamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 1092394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).