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

C23H17N3O3S2 — CID 3401912

IUPAC1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCOc1ccc(Nc2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)s2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-28-17-9-7-16(8-10-17)24-22-25-26-23(31-22)30-13-15-12-20(27)29-19-11-6-14-4-2-3-5-18(14)21(15)19/h2-12H,13H2,1H3,(H,24,25)
InChIKeyDXFWZQVDWZPCDM-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.84
Rot. Bonds6

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

1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 3401912) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID3401912
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC Name1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCOc1ccc(Nc2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)s2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-28-17-9-7-16(8-10-17)24-22-25-26-23(31-22)30-13-15-12-20(27)29-19-11-6-14-4-2-3-5-18(14)21(15)19/h2-12H,13H2,1H3,(H,24,25)
InChIKeyDXFWZQVDWZPCDM-UHFFFAOYSA-N
XLogP5.84
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one with MolForge

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Related Compounds

7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2669083
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632
5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 27919031
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4814014
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 3401912) is 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one is COc1ccc(Nc2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)s2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is DXFWZQVDWZPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-28-17-9-7-16(8-10-17)24-22-25-26-23(31-22)30-13-15-12-20(27)29-19-11-6-14-4-2-3-5-18(14)21(15)19/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 447.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 3401912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).