2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

C22H19N3O4S2 — CID 44571211

IUPAC2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C22H19N3O4S2/c1-13-20(31-21(23-13)14-6-5-7-15(10-14)29-2)22(28)25(12-19(26)27)11-18-24-16-8-3-4-9-17(16)30-18/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyJDNCPFUFQYSBCS-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.46
Rot. Bonds7

About 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (PubChem CID 44571211) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
PubChem CID44571211
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C22H19N3O4S2/c1-13-20(31-21(23-13)14-6-5-7-15(10-14)29-2)22(28)25(12-19(26)27)11-18-24-16-8-3-4-9-17(16)30-18/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyJDNCPFUFQYSBCS-UHFFFAOYSA-N
XLogP4.46
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (CID 44571211) is 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is COc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)c1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The InChIKey is JDNCPFUFQYSBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-13-20(31-21(23-13)14-6-5-7-15(10-14)29-2)22(28)25(12-19(26)27)11-18-24-16-8-3-4-9-17(16)30-18/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid has a molecular weight of 453.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 44571211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).