2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

C21H21FN4O3S3 — CID 16567256

IUPAC2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H21FN4O3S3/c1-2-9-26-19-8-7-17(32(23,27)28)10-18(19)25-21(26)31-13-15-12-30-20(24-15)11-29-16-5-3-14(22)4-6-16/h3-8,10,12H,2,9,11,13H2,1H3,(H2,23,27,28)
InChIKeyYLDDZNQHWBZOKX-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.56
Rot. Bonds9

About 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide

2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 16567256) has the molecular formula C21H21FN4O3S3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID16567256
Molecular FormulaC21H21FN4O3S3
Molecular Weight492.62 g/mol
Exact Mass492.08
IUPAC Name2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H21FN4O3S3/c1-2-9-26-19-8-7-17(32(23,27)28)10-18(19)25-21(26)31-13-15-12-30-20(24-15)11-29-16-5-3-14(22)4-6-16/h3-8,10,12H,2,9,11,13H2,1H3,(H2,23,27,28)
InChIKeyYLDDZNQHWBZOKX-UHFFFAOYSA-N
XLogP4.56
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
CID 7481485
1-propyl-2-(2-pyridin-2-ylethylsulfanyl)benzimidazole-5-sulfonamide
CID 41434117
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760
2-[(1-benzylpyrazol-4-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 71907301
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798737
2-[(4-fluorophenoxy)methyl]-4-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 18099156
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 25406660

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 16567256) is 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCc2csc(COc3ccc(F)cc3)n2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is YLDDZNQHWBZOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S3/c1-2-9-26-19-8-7-17(32(23,27)28)10-18(19)25-21(26)31-13-15-12-30-20(24-15)11-29-16-5-3-14(22)4-6-16/h3-8,10,12H,2,9,11,13H2,1H3,(H2,23,27,28).
What are the key properties of 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 492.62 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 16567256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).