2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one

C23H17N3O2S — CID 3978901

IUPAC2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
SMILESCc1cccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)c1C
InChIInChI=1S/C23H17N3O2S/c1-13-6-5-9-19(14(13)2)24-23-26-25-21(29-23)18-12-17-16-8-4-3-7-15(16)10-11-20(17)28-22(18)27/h3-12H,1-2H3,(H,24,26)
InChIKeySGAAXDHXJRKTBJ-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.83
Rot. Bonds3

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

2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one (PubChem CID 3978901) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
PubChem CID3978901
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
SMILESCc1cccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)c1C
InChIInChI=1S/C23H17N3O2S/c1-13-6-5-9-19(14(13)2)24-23-26-25-21(29-23)18-12-17-16-8-4-3-7-15(16)10-11-20(17)28-22(18)27/h3-12H,1-2H3,(H,24,26)
InChIKeySGAAXDHXJRKTBJ-UHFFFAOYSA-N
XLogP5.83
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-dimethyl-6-[[5-(2-oxochromen-3-yl)-1,3,4-thiadiazol-2-yl]amino]chromen-2-one
CID 139218816
3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 767294
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
2-(4,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-2-yl)benzo[f]chromen-3-one
CID 12609766
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
2-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 3357378
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2312673
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one (CID 3978901) is 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one is Cc1cccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)c1C.
What is the InChIKey of 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The InChIKey is SGAAXDHXJRKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-13-6-5-9-19(14(13)2)24-23-26-25-21(29-23)18-12-17-16-8-4-3-7-15(16)10-11-20(17)28-22(18)27/h3-12H,1-2H3,(H,24,26).
What are the key properties of 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one has a molecular weight of 399.48 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 3978901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).