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

C17H14N2O3S — CID 5182181

IUPAC[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-3-8-14-15(9-10)23-17(18-14)19-16(21)12-4-6-13(7-5-12)22-11(2)20/h3-9H,1-2H3,(H,18,19,21)
InChIKeyGCCMRXFXFOGZIM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.78
Rot. Bonds3

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

[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 5182181) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID5182181
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H14N2O3S/c1-10-3-8-14-15(9-10)23-17(18-14)19-16(21)12-4-6-13(7-5-12)22-11(2)20/h3-9H,1-2H3,(H,18,19,21)
InChIKeyGCCMRXFXFOGZIM-UHFFFAOYSA-N
XLogP3.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
CID 4213659
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
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
3-acetamido-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 46484893
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602

Frequently Asked Questions

What is the IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate (CID 5182181) is [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is GCCMRXFXFOGZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-3-8-14-15(9-10)23-17(18-14)19-16(21)12-4-6-13(7-5-12)22-11(2)20/h3-9H,1-2H3,(H,18,19,21).
What are the key properties of [4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 326.38 g/mol, XLogP of 3.78, 3 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] acetate is sourced from PubChem (CID 5182181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).