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

C17H14ClN3O3S — CID 4829775

IUPACethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-2-24-15(22)10-3-6-12(7-4-10)19-16(23)21-17-20-13-8-5-11(18)9-14(13)25-17/h3-9H,2H2,1H3,(H2,19,20,21,23)
InChIKeyRZTKLPOJTPFXPT-UHFFFAOYSA-N
MW375.84 g/mol
LogP4.77
Rot. Bonds4

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

ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (PubChem CID 4829775) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
PubChem CID4829775
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Nameethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-2-24-15(22)10-3-6-12(7-4-10)19-16(23)21-17-20-13-8-5-11(18)9-14(13)25-17/h3-9H,2H2,1H3,(H2,19,20,21,23)
InChIKeyRZTKLPOJTPFXPT-UHFFFAOYSA-N
XLogP4.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate (CID 4829775) is ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
The InChIKey is RZTKLPOJTPFXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-2-24-15(22)10-3-6-12(7-4-10)19-16(23)21-17-20-13-8-5-11(18)9-14(13)25-17/h3-9H,2H2,1H3,(H2,19,20,21,23).
What are the key properties of ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate?
ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate has a molecular weight of 375.84 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate is sourced from PubChem (CID 4829775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).