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

C18H13N3O3S — CID 58470561

IUPAC2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILES[C-]#[N+]c1cccc(-c2ccc3nc(CC(=O)NCC(=O)O)sc3c2)c1
InChIInChI=1S/C18H13N3O3S/c1-19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)25-17(21-14)9-16(22)20-10-18(23)24/h2-8H,9-10H2,(H,20,22)(H,23,24)
InChIKeyYBUUXTXTCPIPEM-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.26
Rot. Bonds5

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

2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (PubChem CID 58470561) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
PubChem CID58470561
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
SMILES[C-]#[N+]c1cccc(-c2ccc3nc(CC(=O)NCC(=O)O)sc3c2)c1
InChIInChI=1S/C18H13N3O3S/c1-19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)25-17(21-14)9-16(22)20-10-18(23)24/h2-8H,9-10H2,(H,20,22)(H,23,24)
InChIKeyYBUUXTXTCPIPEM-UHFFFAOYSA-N
XLogP3.26
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470123
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid (CID 58470561) is 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is [C-]#[N+]c1cccc(-c2ccc3nc(CC(=O)NCC(=O)O)sc3c2)c1.
What is the InChIKey of 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
The InChIKey is YBUUXTXTCPIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)25-17(21-14)9-16(22)20-10-18(23)24/h2-8H,9-10H2,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid?
2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid has a molecular weight of 351.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 58470561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).