3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one

C19H15N3O3S — CID 122164716

IUPAC3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCc1ccc(NCn2nc(-c3cc4ccccc4oc3=O)oc2=S)cc1
InChIInChI=1S/C19H15N3O3S/c1-12-6-8-14(9-7-12)20-11-22-19(26)25-17(21-22)15-10-13-4-2-3-5-16(13)24-18(15)23/h2-10,20H,11H2,1H3
InChIKeyCTAYZYJOXQHQLE-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.36
Rot. Bonds4

About 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one

3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 122164716) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID122164716
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCc1ccc(NCn2nc(-c3cc4ccccc4oc3=O)oc2=S)cc1
InChIInChI=1S/C19H15N3O3S/c1-12-6-8-14(9-7-12)20-11-22-19(26)25-17(21-22)15-10-13-4-2-3-5-16(13)24-18(15)23/h2-10,20H,11H2,1H3
InChIKeyCTAYZYJOXQHQLE-UHFFFAOYSA-N
XLogP4.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 122164716) is 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one is Cc1ccc(NCn2nc(-c3cc4ccccc4oc3=O)oc2=S)cc1.
What is the InChIKey of 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is CTAYZYJOXQHQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-12-6-8-14(9-7-12)20-11-22-19(26)25-17(21-22)15-10-13-4-2-3-5-16(13)24-18(15)23/h2-10,20H,11H2,1H3.
What are the key properties of 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 365.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 122164716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).