4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate

C22H17Cl2N3O3S — CID 21211855

IUPAC4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
SMILESCc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1.O
InChIInChI=1S/C22H15Cl2N3O2S.H2O/c1-12-16(21-25-18-11-15(24)9-10-19(18)29-21)3-2-4-17(12)26-22(30)27-20(28)13-5-7-14(23)8-6-13;/h2-11H,1H3,(H2,26,27,28,30);1H2
InChIKeyXVOIVEWICPUPCL-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.41
Rot. Bonds3

About 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate

4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate (PubChem CID 21211855) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate.

Molecular Properties

Compound Name4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
PubChem CID21211855
Molecular FormulaC22H17Cl2N3O3S
Molecular Weight474.37 g/mol
Exact Mass473.04
IUPAC Name4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
SMILESCc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1.O
InChIInChI=1S/C22H15Cl2N3O2S.H2O/c1-12-16(21-25-18-11-15(24)9-10-19(18)29-21)3-2-4-17(12)26-22(30)27-20(28)13-5-7-14(23)8-6-13;/h2-11H,1H3,(H2,26,27,28,30);1H2
InChIKeyXVOIVEWICPUPCL-UHFFFAOYSA-N
XLogP5.41
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
CID 1048095
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 2911857
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1344844
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate?
The IUPAC name of 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate (CID 21211855) is 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate.
What is the SMILES notation for 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate?
The canonical SMILES for 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate is Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1.O.
What is the InChIKey of 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate?
The InChIKey is XVOIVEWICPUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S.H2O/c1-12-16(21-25-18-11-15(24)9-10-19(18)29-21)3-2-4-17(12)26-22(30)27-20(28)13-5-7-14(23)8-6-13;/h2-11H,1H3,(H2,26,27,28,30);1H2.
What are the key properties of 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate?
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate has a molecular weight of 474.37 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate is sourced from PubChem (CID 21211855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).