5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

C21H16ClN3S3 — CID 18537322

IUPAC5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(SCc2ccccc2)s1
InChIInChI=1S/C21H16ClN3S3/c22-15-8-6-14(7-9-15)17-12-26-20(25-17)16-10-18(19(23)24)28-21(16)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H3,23,24)
InChIKeyPDKZNOIFSOINJV-UHFFFAOYSA-N
MW442.03 g/mol
LogP6.77
Rot. Bonds6

About 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18537322) has the molecular formula C21H16ClN3S3 and a molecular weight of 442.03 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18537322
Molecular FormulaC21H16ClN3S3
Molecular Weight442.03 g/mol
Exact Mass441.02
IUPAC Name5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(SCc2ccccc2)s1
InChIInChI=1S/C21H16ClN3S3/c22-15-8-6-14(7-9-15)17-12-26-20(25-17)16-10-18(19(23)24)28-21(16)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H3,23,24)
InChIKeyPDKZNOIFSOINJV-UHFFFAOYSA-N
XLogP6.77
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18537322) is 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(SCc2ccccc2)s1.
What is the InChIKey of 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is PDKZNOIFSOINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3S3/c22-15-8-6-14(7-9-15)17-12-26-20(25-17)16-10-18(19(23)24)28-21(16)27-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H3,23,24).
What are the key properties of 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 442.03 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).