4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one

C20H16FN3O3S2 — CID 27068165

IUPAC4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(NCc4ccc(F)cc4)s3)cc(=O)oc2c1
InChIInChI=1S/C20H16FN3O3S2/c1-26-15-6-7-16-13(8-18(25)27-17(16)9-15)11-28-20-24-23-19(29-20)22-10-12-2-4-14(21)5-3-12/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyMQFYOBSWGGDACU-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.70
Rot. Bonds7

About 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 27068165) has the molecular formula C20H16FN3O3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID27068165
Molecular FormulaC20H16FN3O3S2
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC Name4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(NCc4ccc(F)cc4)s3)cc(=O)oc2c1
InChIInChI=1S/C20H16FN3O3S2/c1-26-15-6-7-16-13(8-18(25)27-17(16)9-15)11-28-20-24-23-19(29-20)22-10-12-2-4-14(21)5-3-12/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyMQFYOBSWGGDACU-UHFFFAOYSA-N
XLogP4.70
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27736334
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
2-[ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201156

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 27068165) is 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(NCc4ccc(F)cc4)s3)cc(=O)oc2c1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is MQFYOBSWGGDACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S2/c1-26-15-6-7-16-13(8-18(25)27-17(16)9-15)11-28-20-24-23-19(29-20)22-10-12-2-4-14(21)5-3-12/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 429.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 27068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).