N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide

C16H11Cl3N2O2S — CID 112820955

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H11Cl3N2O2S/c1-21(7-12-20-10-4-2-3-5-11(10)24-12)16(23)13-14(19)8(17)6-9(18)15(13)22/h2-6,22H,7H2,1H3
InChIKeyNGQVOTAOLZIFKL-UHFFFAOYSA-N
MW401.70 g/mol
LogP5.23
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide (PubChem CID 112820955) has the molecular formula C16H11Cl3N2O2S and a molecular weight of 401.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
PubChem CID112820955
Molecular FormulaC16H11Cl3N2O2S
Molecular Weight401.70 g/mol
Exact Mass399.96
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C16H11Cl3N2O2S/c1-21(7-12-20-10-4-2-3-5-11(10)24-12)16(23)13-14(19)8(17)6-9(18)15(13)22/h2-6,22H,7H2,1H3
InChIKeyNGQVOTAOLZIFKL-UHFFFAOYSA-N
XLogP5.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,4-dichlorophenoxy)-N-methylpropanamide
CID 134038096
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752006
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143623
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 18117561

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide (CID 112820955) is N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide is CN(Cc1nc2ccccc2s1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide?
The InChIKey is NGQVOTAOLZIFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O2S/c1-21(7-12-20-10-4-2-3-5-11(10)24-12)16(23)13-14(19)8(17)6-9(18)15(13)22/h2-6,22H,7H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide has a molecular weight of 401.70 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide is sourced from PubChem (CID 112820955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).