[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H21Cl2N5OS2 — CID 3428565

IUPAC[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1)N1CCc2ccccc2C1
InChIInChI=1S/C28H21Cl2N5OS2/c29-21-10-4-3-9-20(21)26-32-33-28(35(26)24-12-6-5-11-22(24)30)38-17-25-31-23(16-37-25)27(36)34-14-13-18-7-1-2-8-19(18)15-34/h1-12,16H,13-15,17H2
InChIKeyOSMIPHUUZPYJEK-UHFFFAOYSA-N
MW578.55 g/mol
LogP7.19
Rot. Bonds6

About [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3428565) has the molecular formula C28H21Cl2N5OS2 and a molecular weight of 578.55 g/mol. Its IUPAC name is [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3428565
Molecular FormulaC28H21Cl2N5OS2
Molecular Weight578.55 g/mol
Exact Mass577.06
IUPAC Name[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1)N1CCc2ccccc2C1
InChIInChI=1S/C28H21Cl2N5OS2/c29-21-10-4-3-9-20(21)26-32-33-28(35(26)24-12-6-5-11-22(24)30)38-17-25-31-23(16-37-25)27(36)34-14-13-18-7-1-2-8-19(18)15-34/h1-12,16H,13-15,17H2
InChIKeyOSMIPHUUZPYJEK-UHFFFAOYSA-N
XLogP7.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4007994
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42771902
(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3570932
[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3909275
[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 42770158
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 1200489
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3428568
ethyl 4-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4517250
ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 5139191
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3418496
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 5211148
[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3957261

Frequently Asked Questions

What is the IUPAC name of [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3428565) is [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1)N1CCc2ccccc2C1.
What is the InChIKey of [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OSMIPHUUZPYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N5OS2/c29-21-10-4-3-9-20(21)26-32-33-28(35(26)24-12-6-5-11-22(24)30)38-17-25-31-23(16-37-25)27(36)34-14-13-18-7-1-2-8-19(18)15-34/h1-12,16H,13-15,17H2.
What are the key properties of [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 578.55 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3428565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).