3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid

C26H24N4O3S — CID 18412461

IUPAC3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C26H24N4O3S/c27-25(28)18-9-6-17(7-10-18)8-13-23-29-21-16-19(11-12-22(21)34-23)26(33)30(15-14-24(31)32)20-4-2-1-3-5-20/h1-7,9-12,16H,8,13-15H2,(H3,27,28)(H,31,32)
InChIKeyMWIUSLOPWNFICY-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.49
Rot. Bonds9

About 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid

3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid (PubChem CID 18412461) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
PubChem CID18412461
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C26H24N4O3S/c27-25(28)18-9-6-17(7-10-18)8-13-23-29-21-16-19(11-12-22(21)34-23)26(33)30(15-14-24(31)32)20-4-2-1-3-5-20/h1-7,9-12,16H,8,13-15H2,(H3,27,28)(H,31,32)
InChIKeyMWIUSLOPWNFICY-UHFFFAOYSA-N
XLogP4.49
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-(5-Benzylbenzo[d]thiazol-2-yl)-3-fluorobenzyl)azetidine-3-carboxylic acid
CID 53318124
(2-Methyl-1,3-benzothiazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 3149505
N-(4-(benzo[d]thiazol-2-yl)phenyl)-3-(dimethylamino)benzamide
CID 16033302
2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 11595037
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 129626163
(4-Benzothiazol-2-yl-piperidin-1-yl)-(4-ethyl-phenyl)-methanone
CID 1437041
1-[[3-Fluoro-4-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 57400584
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1193278
2-(4-ethylphenyl)-N-hydroxy-1,3-benzothiazole-5-carboxamide
CID 129283163
US10654814, Example 77
CID 129283238
US10654814, Example 75
CID 129283242
Benzothiazole, 5-acetyl-2-(4-carbamoylphenyl)-
CID 39510

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid (CID 18412461) is 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1.
What is the InChIKey of 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The InChIKey is MWIUSLOPWNFICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c27-25(28)18-9-6-17(7-10-18)8-13-23-29-21-16-19(11-12-22(21)34-23)26(33)30(15-14-24(31)32)20-4-2-1-3-5-20/h1-7,9-12,16H,8,13-15H2,(H3,27,28)(H,31,32).
What are the key properties of 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid has a molecular weight of 472.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid is sourced from PubChem (CID 18412461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).