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

C23H18N2O3S — CID 2344214

IUPAC[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-14-3-12-20-21(13-14)29-23(24-20)25-22(27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-15(2)26/h3-13H,1-2H3,(H,24,25,27)
InChIKeyGZDPCCIWWBCQTF-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.45
Rot. Bonds4

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

[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate (PubChem CID 2344214) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
PubChem CID2344214
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-14-3-12-20-21(13-14)29-23(24-20)25-22(27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-15(2)26/h3-13H,1-2H3,(H,24,25,27)
InChIKeyGZDPCCIWWBCQTF-UHFFFAOYSA-N
XLogP5.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.45
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-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
[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-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
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-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 50767260
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
3-acetamido-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 46484893

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate (CID 2344214) is [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.
What is the InChIKey of [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate?
The InChIKey is GZDPCCIWWBCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-14-3-12-20-21(13-14)29-23(24-20)25-22(27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)28-15(2)26/h3-13H,1-2H3,(H,24,25,27).
What are the key properties of [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate?
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate has a molecular weight of 402.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 2344214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).