5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid

C27H17Cl2N3O5S — CID 69256354

IUPAC5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2csc(N(Cc3ccc(-c4cc(C(=O)O)no4)cc3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C27H17Cl2N3O5S/c28-20-10-9-19(11-21(20)29)32(27-30-23(14-38-27)16-5-7-18(8-6-16)25(33)34)13-15-1-3-17(4-2-15)24-12-22(26(35)36)31-37-24/h1-12,14H,13H2,(H,33,34)(H,35,36)
InChIKeyGRXSJUSTJQAMLD-UHFFFAOYSA-N
MW566.42 g/mol
LogP7.51
Rot. Bonds8

About 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 69256354) has the molecular formula C27H17Cl2N3O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID69256354
Molecular FormulaC27H17Cl2N3O5S
Molecular Weight566.42 g/mol
Exact Mass565.03
IUPAC Name5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2csc(N(Cc3ccc(-c4cc(C(=O)O)no4)cc3)c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C27H17Cl2N3O5S/c28-20-10-9-19(11-21(20)29)32(27-30-23(14-38-27)16-5-7-18(8-6-16)25(33)34)13-15-1-3-17(4-2-15)24-12-22(26(35)36)31-37-24/h1-12,14H,13H2,(H,33,34)(H,35,36)
InChIKeyGRXSJUSTJQAMLD-UHFFFAOYSA-N
XLogP7.51
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid (CID 69256354) is 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1ccc(-c2csc(N(Cc3ccc(-c4cc(C(=O)O)no4)cc3)c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is GRXSJUSTJQAMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O5S/c28-20-10-9-19(11-21(20)29)32(27-30-23(14-38-27)16-5-7-18(8-6-16)25(33)34)13-15-1-3-17(4-2-15)24-12-22(26(35)36)31-37-24/h1-12,14H,13H2,(H,33,34)(H,35,36).
What are the key properties of 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 566.42 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 69256354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).