2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid

C27H24FN3O4S — CID 23847494

IUPAC2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1cccc(-c2csc(N(Cc3ccc(C(=O)N(C)CC(=O)O)cc3)c3ccccc3F)n2)c1
InChIInChI=1S/C27H24FN3O4S/c1-30(16-25(32)33)26(34)19-12-10-18(11-13-19)15-31(24-9-4-3-8-22(24)28)27-29-23(17-36-27)20-6-5-7-21(14-20)35-2/h3-14,17H,15-16H2,1-2H3,(H,32,33)
InChIKeyABJPBUNEXNUXJH-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.45
Rot. Bonds9

About 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid

2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid (PubChem CID 23847494) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
PubChem CID23847494
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid
SMILESCOc1cccc(-c2csc(N(Cc3ccc(C(=O)N(C)CC(=O)O)cc3)c3ccccc3F)n2)c1
InChIInChI=1S/C27H24FN3O4S/c1-30(16-25(32)33)26(34)19-12-10-18(11-13-19)15-31(24-9-4-3-8-22(24)28)27-29-23(17-36-27)20-6-5-7-21(14-20)35-2/h3-14,17H,15-16H2,1-2H3,(H,32,33)
InChIKeyABJPBUNEXNUXJH-UHFFFAOYSA-N
XLogP5.45
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid (CID 23847494) is 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid is COc1cccc(-c2csc(N(Cc3ccc(C(=O)N(C)CC(=O)O)cc3)c3ccccc3F)n2)c1.
What is the InChIKey of 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is ABJPBUNEXNUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-30(16-25(32)33)26(34)19-12-10-18(11-13-19)15-31(24-9-4-3-8-22(24)28)27-29-23(17-36-27)20-6-5-7-21(14-20)35-2/h3-14,17H,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid?
2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 505.57 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluoro-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 23847494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).