2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

C19H17N3O5S — CID 58470343

IUPAC2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCOC(=O)N(c1ccccc1)c1ccc2nc(CC(=O)NCC(=O)O)sc2c1
InChIInChI=1S/C19H17N3O5S/c1-27-19(26)22(12-5-3-2-4-6-12)13-7-8-14-15(9-13)28-17(21-14)10-16(23)20-11-18(24)25/h2-9H,10-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyQSQCGSGDMRJMMY-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.94
Rot. Bonds6

About 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid

2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (PubChem CID 58470343) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
PubChem CID58470343
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILESCOC(=O)N(c1ccccc1)c1ccc2nc(CC(=O)NCC(=O)O)sc2c1
InChIInChI=1S/C19H17N3O5S/c1-27-19(26)22(12-5-3-2-4-6-12)13-7-8-14-15(9-13)28-17(21-14)10-16(23)20-11-18(24)25/h2-9H,10-11H2,1H3,(H,20,23)(H,24,25)
InChIKeyQSQCGSGDMRJMMY-UHFFFAOYSA-N
XLogP2.94
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470561
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470123
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (CID 58470343) is 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is COC(=O)N(c1ccccc1)c1ccc2nc(CC(=O)NCC(=O)O)sc2c1.
What is the InChIKey of 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The InChIKey is QSQCGSGDMRJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-27-19(26)22(12-5-3-2-4-6-12)13-7-8-14-15(9-13)28-17(21-14)10-16(23)20-11-18(24)25/h2-9H,10-11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid has a molecular weight of 399.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 58470343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).