[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate

C23H26N2O3S — CID 4213659

IUPAC[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-4-5-6-7-8-21(26)28-18-12-10-17(11-13-18)22(27)25-23-24-19-14-9-16(2)15-20(19)29-23/h9-15H,3-8H2,1-2H3,(H,24,25,27)
InChIKeyQWLYSNCLYHQPDA-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.12
Rot. Bonds9

About [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate

[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate (PubChem CID 4213659) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
PubChem CID4213659
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-4-5-6-7-8-21(26)28-18-12-10-17(11-13-18)22(27)25-23-24-19-14-9-16(2)15-20(19)29-23/h9-15H,3-8H2,1-2H3,(H,24,25,27)
InChIKeyQWLYSNCLYHQPDA-UHFFFAOYSA-N
XLogP6.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
3,5-dichloro-4-heptoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18854102
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate?
The IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate (CID 4213659) is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate.
What is the SMILES notation for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate?
The canonical SMILES for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate?
The InChIKey is QWLYSNCLYHQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-4-5-6-7-8-21(26)28-18-12-10-17(11-13-18)22(27)25-23-24-19-14-9-16(2)15-20(19)29-23/h9-15H,3-8H2,1-2H3,(H,24,25,27).
What are the key properties of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate?
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate has a molecular weight of 410.54 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate is sourced from PubChem (CID 4213659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).