5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

C24H19N5OS3 — CID 23790137

IUPAC5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc(Nc2nc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)cs2)cc1
InChIInChI=1S/C24H19N5OS3/c1-3-7-17(8-4-1)25-22-27-19(15-31-22)16-32-24-29-28-23(33-24)26-18-11-13-21(14-12-18)30-20-9-5-2-6-10-20/h1-15H,16H2,(H,25,27)(H,26,28)
InChIKeyYGTACZHDDYZKKO-UHFFFAOYSA-N
MW489.65 g/mol
LogP7.57
Rot. Bonds9

About 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 23790137) has the molecular formula C24H19N5OS3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID23790137
Molecular FormulaC24H19N5OS3
Molecular Weight489.65 g/mol
Exact Mass489.08
IUPAC Name5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc(Nc2nc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)cs2)cc1
InChIInChI=1S/C24H19N5OS3/c1-3-7-17(8-4-1)25-22-27-19(15-31-22)16-32-24-29-28-23(33-24)26-18-11-13-21(14-12-18)30-20-9-5-2-6-10-20/h1-15H,16H2,(H,25,27)(H,26,28)
InChIKeyYGTACZHDDYZKKO-UHFFFAOYSA-N
XLogP7.57
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 9220434
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
CID 24576541
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 2388230
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 24562072
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
2-(2-anilino-1,3-thiazol-4-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 30940480
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 112783621

Frequently Asked Questions

What is the IUPAC name of 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 23790137) is 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is c1ccc(Nc2nc(CSc3nnc(Nc4ccc(Oc5ccccc5)cc4)s3)cs2)cc1.
What is the InChIKey of 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YGTACZHDDYZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS3/c1-3-7-17(8-4-1)25-22-27-19(15-31-22)16-32-24-29-28-23(33-24)26-18-11-13-21(14-12-18)30-20-9-5-2-6-10-20/h1-15H,16H2,(H,25,27)(H,26,28).
What are the key properties of 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 489.65 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 23790137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).