2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole

C19H14ClFN2OS3 — CID 46083307

IUPAC2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(SCc3csc(Cc4ccc(F)cc4Cl)n3)nc2c1
InChIInChI=1S/C19H14ClFN2OS3/c1-24-14-4-5-17-16(8-14)23-19(27-17)26-10-13-9-25-18(22-13)6-11-2-3-12(21)7-15(11)20/h2-5,7-9H,6,10H2,1H3
InChIKeyCECWRKKBJYWRCA-UHFFFAOYSA-N
MW436.99 g/mol
LogP6.44
Rot. Bonds6

About 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole

2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole (PubChem CID 46083307) has the molecular formula C19H14ClFN2OS3 and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
PubChem CID46083307
Molecular FormulaC19H14ClFN2OS3
Molecular Weight436.99 g/mol
Exact Mass435.99
IUPAC Name2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(SCc3csc(Cc4ccc(F)cc4Cl)n3)nc2c1
InChIInChI=1S/C19H14ClFN2OS3/c1-24-14-4-5-17-16(8-14)23-19(27-17)26-10-13-9-25-18(22-13)6-11-2-3-12(21)7-15(11)20/h2-5,7-9H,6,10H2,1H3
InChIKeyCECWRKKBJYWRCA-UHFFFAOYSA-N
XLogP6.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole (CID 46083307) is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole is COc1ccc2sc(SCc3csc(Cc4ccc(F)cc4Cl)n3)nc2c1.
What is the InChIKey of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole?
The InChIKey is CECWRKKBJYWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS3/c1-24-14-4-5-17-16(8-14)23-19(27-17)26-10-13-9-25-18(22-13)6-11-2-3-12(21)7-15(11)20/h2-5,7-9H,6,10H2,1H3.
What are the key properties of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole?
2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole has a molecular weight of 436.99 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 46083307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).