N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide

C18H13ClN2O2S — CID 22516757

IUPACN-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1noc2c1CSc1ccccc1-2
InChIInChI=1S/C18H13ClN2O2S/c19-12-5-3-4-11(8-12)9-20-18(22)16-14-10-24-15-7-2-1-6-13(15)17(14)23-21-16/h1-8H,9-10H2,(H,20,22)
InChIKeyPTPNLECRYBSJRM-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.53
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide

N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 22516757) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID22516757
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC NameN-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1noc2c1CSc1ccccc1-2
InChIInChI=1S/C18H13ClN2O2S/c19-12-5-3-4-11(8-12)9-20-18(22)16-14-10-24-15-7-2-1-6-13(15)17(14)23-21-16/h1-8H,9-10H2,(H,20,22)
InChIKeyPTPNLECRYBSJRM-UHFFFAOYSA-N
XLogP4.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide (CID 22516757) is N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1noc2c1CSc1ccccc1-2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is PTPNLECRYBSJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c19-12-5-3-4-11(8-12)9-20-18(22)16-14-10-24-15-7-2-1-6-13(15)17(14)23-21-16/h1-8H,9-10H2,(H,20,22).
What are the key properties of N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide?
N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 356.83 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4H-thiochromeno[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 22516757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).