3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C19H15N3O2S — CID 1121734

IUPAC3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCCc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)cc1
InChIInChI=1S/C19H15N3O2S/c1-2-12-7-9-14(10-8-12)20-19-22-21-17(25-19)15-11-13-5-3-4-6-16(13)24-18(15)23/h3-11H,2H2,1H3,(H,20,22)
InChIKeyPYOXEXWJBAZQCP-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.62
Rot. Bonds4

About 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 1121734) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID1121734
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCCc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)cc1
InChIInChI=1S/C19H15N3O2S/c1-2-12-7-9-14(10-8-12)20-19-22-21-17(25-19)15-11-13-5-3-4-6-16(13)24-18(15)23/h3-11H,2H2,1H3,(H,20,22)
InChIKeyPYOXEXWJBAZQCP-UHFFFAOYSA-N
XLogP4.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 767294
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
CID 139218816
6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2911952
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1119356
3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 15263193
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3304581
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
5-(1-benzofuran-2-yl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 114734476
2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
CID 3978901
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2312673

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 1121734) is 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is CCc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)cc1.
What is the InChIKey of 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is PYOXEXWJBAZQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-2-12-7-9-14(10-8-12)20-19-22-21-17(25-19)15-11-13-5-3-4-6-16(13)24-18(15)23/h3-11H,2H2,1H3,(H,20,22).
What are the key properties of 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 349.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 1121734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).