5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid

C31H33ClFN5O3S — CID 66740947

IUPAC5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(CCCN=C(N)N)c(C(=O)O)c3)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C31H33ClFN5O3S/c1-31(2,21-8-13-25(32)26(16-21)41-3)27-17-37-30(38(27)23-11-9-22(33)10-12-23)42-18-19-6-7-20(24(15-19)28(39)40)5-4-14-36-29(34)35/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,39,40)(H4,34,35,36)
InChIKeyGDLRYHNCPXKYGH-UHFFFAOYSA-N
MW610.16 g/mol
LogP6.20
Rot. Bonds12

About 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid

5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid (PubChem CID 66740947) has the molecular formula C31H33ClFN5O3S and a molecular weight of 610.16 g/mol. Its IUPAC name is 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid.

Molecular Properties

Compound Name5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid
PubChem CID66740947
Molecular FormulaC31H33ClFN5O3S
Molecular Weight610.16 g/mol
Exact Mass609.20
IUPAC Name5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid
SMILESCOc1cc(C(C)(C)c2cnc(SCc3ccc(CCCN=C(N)N)c(C(=O)O)c3)n2-c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C31H33ClFN5O3S/c1-31(2,21-8-13-25(32)26(16-21)41-3)27-17-37-30(38(27)23-11-9-22(33)10-12-23)42-18-19-6-7-20(24(15-19)28(39)40)5-4-14-36-29(34)35/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,39,40)(H4,34,35,36)
InChIKeyGDLRYHNCPXKYGH-UHFFFAOYSA-N
XLogP6.20
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid?
The IUPAC name of 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid (CID 66740947) is 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid.
What is the SMILES notation for 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid?
The canonical SMILES for 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid is COc1cc(C(C)(C)c2cnc(SCc3ccc(CCCN=C(N)N)c(C(=O)O)c3)n2-c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid?
The InChIKey is GDLRYHNCPXKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O3S/c1-31(2,21-8-13-25(32)26(16-21)41-3)27-17-37-30(38(27)23-11-9-22(33)10-12-23)42-18-19-6-7-20(24(15-19)28(39)40)5-4-14-36-29(34)35/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,39,40)(H4,34,35,36).
What are the key properties of 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid?
5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid has a molecular weight of 610.16 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid is sourced from PubChem (CID 66740947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).