3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate

C14H12ClNO2S — CID 51056962

IUPAC3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
SMILESO.O=c1sc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H10ClNOS.H2O/c15-11-5-3-4-10(8-11)9-16-12-6-1-2-7-13(12)18-14(16)17;/h1-8H,9H2;1H2
InChIKeyUEWQOKCHRTYISC-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.94
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate

3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate (PubChem CID 51056962) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
PubChem CID51056962
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
SMILESO.O=c1sc2ccccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H10ClNOS.H2O/c15-11-5-3-4-10(8-11)9-16-12-6-1-2-7-13(12)18-14(16)17;/h1-8H,9H2;1H2
InChIKeyUEWQOKCHRTYISC-UHFFFAOYSA-N
XLogP2.94
TPSA53.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(1-aminoethyl)phenyl]methyl]-5-chloro-1,3-benzothiazol-2-one
CID 91102186
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
1-[(3-chlorophenyl)methyl]indole-2-carbaldehyde
CID 122702906
3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
CID 11027598
3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide
CID 83283830
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
N-(2,4-dichlorophenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 990869
ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 18553966
(2-oxo-1,3-benzothiazol-3-yl)methyl 2-phenylacetate;hydrate
CID 51056964

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate (CID 51056962) is 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate is O.O=c1sc2ccccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate?
The InChIKey is UEWQOKCHRTYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS.H2O/c15-11-5-3-4-10(8-11)9-16-12-6-1-2-7-13(12)18-14(16)17;/h1-8H,9H2;1H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate?
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate has a molecular weight of 293.78 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate is sourced from PubChem (CID 51056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).