4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one

C22H15N3O4S — CID 139218816

IUPAC4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2cc1Nc1nnc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C22H15N3O4S/c1-11-8-19(26)28-18-7-12(2)16(10-14(11)18)23-22-25-24-20(30-22)15-9-13-5-3-4-6-17(13)29-21(15)27/h3-10H,1-2H3,(H,23,25)
InChIKeyCIRMGGCTZDVSHU-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.78
Rot. Bonds3

About 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one

4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one (PubChem CID 139218816) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
PubChem CID139218816
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2cc1Nc1nnc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C22H15N3O4S/c1-11-8-19(26)28-18-7-12(2)16(10-14(11)18)23-22-25-24-20(30-22)15-9-13-5-3-4-6-17(13)29-21(15)27/h3-10H,1-2H3,(H,23,25)
InChIKeyCIRMGGCTZDVSHU-UHFFFAOYSA-N
XLogP4.78
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one with MolForge

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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
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
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
6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one
CID 4164462
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 158909644
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1119356
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one?
The IUPAC name of 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one (CID 139218816) is 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one.
What is the SMILES notation for 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one?
The canonical SMILES for 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one is Cc1cc2oc(=O)cc(C)c2cc1Nc1nnc(-c2cc3ccccc3oc2=O)s1.
What is the InChIKey of 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one?
The InChIKey is CIRMGGCTZDVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-11-8-19(26)28-18-7-12(2)16(10-14(11)18)23-22-25-24-20(30-22)15-9-13-5-3-4-6-17(13)29-21(15)27/h3-10H,1-2H3,(H,23,25).
What are the key properties of 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one?
4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one has a molecular weight of 417.45 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one is sourced from PubChem (CID 139218816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).