3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid

C23H26N4O5S — CID 57340474

IUPAC3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid
SMILESCc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1
InChIInChI=1S/C23H26N4O5S/c1-15-26-19-8-5-17(14-20(19)33-15)27-21(28)10-11-24-23(31)25-12-13-32-18-6-2-16(3-7-18)4-9-22(29)30/h2-3,5-8,14H,4,9-13H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)
InChIKeyFVQKLUULQXPDHM-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.33
Rot. Bonds11

About 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid

3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid (PubChem CID 57340474) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid
PubChem CID57340474
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid
SMILESCc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1
InChIInChI=1S/C23H26N4O5S/c1-15-26-19-8-5-17(14-20(19)33-15)27-21(28)10-11-24-23(31)25-12-13-32-18-6-2-16(3-7-18)4-9-22(29)30/h2-3,5-8,14H,4,9-13H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31)
InChIKeyFVQKLUULQXPDHM-UHFFFAOYSA-N
XLogP3.33
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
3-(4-chlorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 110443255
3-(3,5-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 9085555
2-[4-[2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-2-oxoethoxy]phenyl]acetamide
CID 48671829
N-[2-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylpropanamide
CID 124530142
4-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
4-(cyclohexylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 18152915
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
N-(2-methyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 2114483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid (CID 57340474) is 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid is Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CCC(=O)O)cc3)cc2s1.
What is the InChIKey of 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is FVQKLUULQXPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15-26-19-8-5-17(14-20(19)33-15)27-21(28)10-11-24-23(31)25-12-13-32-18-6-2-16(3-7-18)4-9-22(29)30/h2-3,5-8,14H,4,9-13H2,1H3,(H,27,28)(H,29,30)(H2,24,25,31).
What are the key properties of 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid?
3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 470.55 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 57340474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).