2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C19H16ClN3O3S — CID 145489238

IUPAC2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1
InChIInChI=1S/C19H16ClN3O3S/c20-15-3-1-2-4-16(15)21-10-12-5-7-13(8-6-12)18(26)23-19-22-14(11-27-19)9-17(24)25/h1-8,11,21H,9-10H2,(H,24,25)(H,22,23,26)
InChIKeyMVKDAFKALXUDKT-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489238) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489238
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1
InChIInChI=1S/C19H16ClN3O3S/c20-15-3-1-2-4-16(15)21-10-12-5-7-13(8-6-12)18(26)23-19-22-14(11-27-19)9-17(24)25/h1-8,11,21H,9-10H2,(H,24,25)(H,22,23,26)
InChIKeyMVKDAFKALXUDKT-UHFFFAOYSA-N
XLogP4.29
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489238) is 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1.
What is the InChIKey of 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MVKDAFKALXUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-15-3-1-2-4-16(15)21-10-12-5-7-13(8-6-12)18(26)23-19-22-14(11-27-19)9-17(24)25/h1-8,11,21H,9-10H2,(H,24,25)(H,22,23,26).
What are the key properties of 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 401.88 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-chloroanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).