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

C22H20N4O4S2 — CID 44571252

IUPAC2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid
SMILESCOc1cc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)ccc1N
InChIInChI=1S/C22H20N4O4S2/c1-12-20(32-21(24-12)13-7-8-14(23)16(9-13)30-2)22(29)26(11-19(27)28)10-18-25-15-5-3-4-6-17(15)31-18/h3-9H,10-11,23H2,1-2H3,(H,27,28)
InChIKeyBTAXEBZKCOYUKC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.05
Rot. Bonds7

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

2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid (PubChem CID 44571252) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid
PubChem CID44571252
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid
SMILESCOc1cc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)ccc1N
InChIInChI=1S/C22H20N4O4S2/c1-12-20(32-21(24-12)13-7-8-14(23)16(9-13)30-2)22(29)26(11-19(27)28)10-18-25-15-5-3-4-6-17(15)31-18/h3-9H,10-11,23H2,1-2H3,(H,27,28)
InChIKeyBTAXEBZKCOYUKC-UHFFFAOYSA-N
XLogP4.05
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid (CID 44571252) is 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid is COc1cc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)s2)ccc1N.
What is the InChIKey of 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid?
The InChIKey is BTAXEBZKCOYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-12-20(32-21(24-12)13-7-8-14(23)16(9-13)30-2)22(29)26(11-19(27)28)10-18-25-15-5-3-4-6-17(15)31-18/h3-9H,10-11,23H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid?
2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid has a molecular weight of 468.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-amino-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(1,3-benzothiazol-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 44571252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).