2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid

C14H14N2O3S2 — CID 79263304

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S2/c1-2-7-16(8-13(18)19)12(17)9-20-14-15-10-5-3-4-6-11(10)21-14/h2-6H,1,7-9H2,(H,18,19)
InChIKeyGPUAOHBPBHPPAY-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.49
Rot. Bonds7

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid (PubChem CID 79263304) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
PubChem CID79263304
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S2/c1-2-7-16(8-13(18)19)12(17)9-20-14-15-10-5-3-4-6-11(10)21-14/h2-6H,1,7-9H2,(H,18,19)
InChIKeyGPUAOHBPBHPPAY-UHFFFAOYSA-N
XLogP2.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 112779085
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide
CID 10734721
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid (CID 79263304) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid?
The InChIKey is GPUAOHBPBHPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-2-7-16(8-13(18)19)12(17)9-20-14-15-10-5-3-4-6-11(10)21-14/h2-6H,1,7-9H2,(H,18,19).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).