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

C16H12ClN3O3S — CID 127050716

IUPACmethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClN3O3S/c1-23-14(21)9-2-5-11(6-3-9)18-15(22)20-16-19-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyNBCJQIDBBDASLJ-UHFFFAOYSA-N
MW361.81 g/mol
LogP4.38
Rot. Bonds3

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

methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (PubChem CID 127050716) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
PubChem CID127050716
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Namemethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H12ClN3O3S/c1-23-14(21)9-2-5-11(6-3-9)18-15(22)20-16-19-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,22)
InChIKeyNBCJQIDBBDASLJ-UHFFFAOYSA-N
XLogP4.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (CID 127050716) is methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The InChIKey is NBCJQIDBBDASLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-23-14(21)9-2-5-11(6-3-9)18-15(22)20-16-19-12-7-4-10(17)8-13(12)24-16/h2-8H,1H3,(H2,18,19,20,22).
What are the key properties of methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate has a molecular weight of 361.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is sourced from PubChem (CID 127050716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).