2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide

C20H12Cl2N4O2S — CID 1340989

IUPAC2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl2N4O2S/c21-12-6-7-14(15(22)10-12)18(27)26-20(29)24-13-4-1-3-11(9-13)19-25-17-16(28-19)5-2-8-23-17/h1-10H,(H2,24,26,27,29)
InChIKeyWZOOBYQZSQPYBZ-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.32
Rot. Bonds3

About 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1340989) has the molecular formula C20H12Cl2N4O2S and a molecular weight of 443.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1340989
Molecular FormulaC20H12Cl2N4O2S
Molecular Weight443.32 g/mol
Exact Mass442.01
IUPAC Name2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl2N4O2S/c21-12-6-7-14(15(22)10-12)18(27)26-20(29)24-13-4-1-3-11(9-13)19-25-17-16(28-19)5-2-8-23-17/h1-10H,(H2,24,26,27,29)
InChIKeyWZOOBYQZSQPYBZ-UHFFFAOYSA-N
XLogP5.32
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1282251
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
2-chloro-4-methyl-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 7106139
2,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337970
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17104228
2,3-dichloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1361161
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 1048116
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 3509016
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 3480130
5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1337246
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 1340989) is 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WZOOBYQZSQPYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O2S/c21-12-6-7-14(15(22)10-12)18(27)26-20(29)24-13-4-1-3-11(9-13)19-25-17-16(28-19)5-2-8-23-17/h1-10H,(H2,24,26,27,29).
What are the key properties of 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 443.32 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1340989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).