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

C25H23N5O3S — CID 15433216

IUPAC3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C25H23N5O3S/c26-24(27)16-6-9-18(10-7-16)28-15-22-29-20-14-17(8-11-21(20)34-22)25(33)30(13-12-23(31)32)19-4-2-1-3-5-19/h1-11,14,28H,12-13,15H2,(H3,26,27)(H,31,32)
InChIKeyDMHNWLIBGSBUKA-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.31
Rot. Bonds9

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

3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid (PubChem CID 15433216) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
PubChem CID15433216
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C25H23N5O3S/c26-24(27)16-6-9-18(10-7-16)28-15-22-29-20-14-17(8-11-21(20)34-22)25(33)30(13-12-23(31)32)19-4-2-1-3-5-19/h1-11,14,28H,12-13,15H2,(H3,26,27)(H,31,32)
InChIKeyDMHNWLIBGSBUKA-UHFFFAOYSA-N
XLogP4.31
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid (CID 15433216) is 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
The InChIKey is DMHNWLIBGSBUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c26-24(27)16-6-9-18(10-7-16)28-15-22-29-20-14-17(8-11-21(20)34-22)25(33)30(13-12-23(31)32)19-4-2-1-3-5-19/h1-11,14,28H,12-13,15H2,(H3,26,27)(H,31,32).
What are the key properties of 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid?
3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid has a molecular weight of 473.56 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid is sourced from PubChem (CID 15433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).