7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C19H24N2O3S — CID 70203690

IUPAC7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(CCCCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C19H24N2O3S/c1-12-7-9-15(24-12)6-4-2-3-5-14(20)11-13-8-10-16(22)17-18(13)25-19(23)21-17/h7-10,14,22H,2-6,11,20H2,1H3,(H,21,23)
InChIKeyCLSZVSKRBNFZEB-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.87
Rot. Bonds8

About 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 70203690) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID70203690
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(CCCCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)o1
InChIInChI=1S/C19H24N2O3S/c1-12-7-9-15(24-12)6-4-2-3-5-14(20)11-13-8-10-16(22)17-18(13)25-19(23)21-17/h7-10,14,22H,2-6,11,20H2,1H3,(H,21,23)
InChIKeyCLSZVSKRBNFZEB-UHFFFAOYSA-N
XLogP3.87
TPSA92.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 70203690) is 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1ccc(CCCCCC(N)Cc2ccc(O)c3[nH]c(=O)sc23)o1.
What is the InChIKey of 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is CLSZVSKRBNFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12-7-9-15(24-12)6-4-2-3-5-14(20)11-13-8-10-16(22)17-18(13)25-19(23)21-17/h7-10,14,22H,2-6,11,20H2,1H3,(H,21,23).
What are the key properties of 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 360.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 70203690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).