2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid

C29H18BrCl2N3O5S — CID 69256220

IUPAC2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nn(Cc4ccc(C(=O)O)c(Br)c4)/c(=N/c4ccc(Cl)c(Cl)c4)s3)c2)c1
InChIInChI=1S/C29H18BrCl2N3O5S/c30-23-11-16(7-9-22(23)28(38)39)15-35-29(33-19-8-10-24(31)25(32)14-19)41-26(34-35)17-3-1-5-20(12-17)40-21-6-2-4-18(13-21)27(36)37/h1-14H,15H2,(H,36,37)(H,38,39)/b33-29-
InChIKeyDRORUBBRCPLPAW-IYOYZZHUSA-N
MW671.36 g/mol
LogP8.15
Rot. Bonds8

About 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid

2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid (PubChem CID 69256220) has the molecular formula C29H18BrCl2N3O5S and a molecular weight of 671.36 g/mol. Its IUPAC name is 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid
PubChem CID69256220
Molecular FormulaC29H18BrCl2N3O5S
Molecular Weight671.36 g/mol
Exact Mass668.95
IUPAC Name2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3nn(Cc4ccc(C(=O)O)c(Br)c4)/c(=N/c4ccc(Cl)c(Cl)c4)s3)c2)c1
InChIInChI=1S/C29H18BrCl2N3O5S/c30-23-11-16(7-9-22(23)28(38)39)15-35-29(33-19-8-10-24(31)25(32)14-19)41-26(34-35)17-3-1-5-20(12-17)40-21-6-2-4-18(13-21)27(36)37/h1-14H,15H2,(H,36,37)(H,38,39)/b33-29-
InChIKeyDRORUBBRCPLPAW-IYOYZZHUSA-N
XLogP8.15
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.36
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid (CID 69256220) is 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid is O=C(O)c1cccc(Oc2cccc(-c3nn(Cc4ccc(C(=O)O)c(Br)c4)/c(=N/c4ccc(Cl)c(Cl)c4)s3)c2)c1.
What is the InChIKey of 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid?
The InChIKey is DRORUBBRCPLPAW-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H18BrCl2N3O5S/c30-23-11-16(7-9-22(23)28(38)39)15-35-29(33-19-8-10-24(31)25(32)14-19)41-26(34-35)17-3-1-5-20(12-17)40-21-6-2-4-18(13-21)27(36)37/h1-14H,15H2,(H,36,37)(H,38,39)/b33-29-.
What are the key properties of 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid?
2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid has a molecular weight of 671.36 g/mol, XLogP of 8.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[5-[3-(3-carboxyphenoxy)phenyl]-2-(3,4-dichlorophenyl)imino-1,3,4-thiadiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 69256220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).