methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate

C16H18N2O3S — CID 1079141

IUPACmethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C16H18N2O3S/c1-21-15(20)11-7-8-12-13(9-11)22-16(17-12)18-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18,19)
InChIKeyQWGJMDUXYXQLKG-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.60
Rot. Bonds3

About methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 1079141) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID1079141
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C16H18N2O3S/c1-21-15(20)11-7-8-12-13(9-11)22-16(17-12)18-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18,19)
InChIKeyQWGJMDUXYXQLKG-UHFFFAOYSA-N
XLogP3.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 1079141) is methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QWGJMDUXYXQLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-15(20)11-7-8-12-13(9-11)22-16(17-12)18-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18,19).
What are the key properties of methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 1079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).