(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C18H15NO3S2 — CID 5059016

IUPAC(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OC1CCCCC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H15NO3S2/c20-12-6-2-3-7-13(12)22-18(21)16-10-9-15(23-16)17-19-11-5-1-4-8-14(11)24-17/h1,4-5,8-10,13H,2-3,6-7H2
InChIKeyKHJDLCFFGDNCLS-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.69
Rot. Bonds3

About (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 5059016) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID5059016
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OC1CCCCC1=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H15NO3S2/c20-12-6-2-3-7-13(12)22-18(21)16-10-9-15(23-16)17-19-11-5-1-4-8-14(11)24-17/h1,4-5,8-10,13H,2-3,6-7H2
InChIKeyKHJDLCFFGDNCLS-UHFFFAOYSA-N
XLogP4.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 5059016) is (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(OC1CCCCC1=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is KHJDLCFFGDNCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c20-12-6-2-3-7-13(12)22-18(21)16-10-9-15(23-16)17-19-11-5-1-4-8-14(11)24-17/h1,4-5,8-10,13H,2-3,6-7H2.
What are the key properties of (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
(2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 5059016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).