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

C25H23ClN4O3S2 — CID 18412694

IUPAC3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C25H22N4O3S2.ClH/c26-24(27)16-6-9-19(10-7-16)33-15-22-28-20-14-17(8-11-21(20)34-22)25(32)29(13-12-23(30)31)18-4-2-1-3-5-18;/h1-11,14H,12-13,15H2,(H3,26,27)(H,30,31);1H
InChIKeyPTKIUKROINJCNE-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.42
Rot. Bonds9

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

3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride (PubChem CID 18412694) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride
PubChem CID18412694
Molecular FormulaC25H23ClN4O3S2
Molecular Weight527.07 g/mol
Exact Mass526.09
IUPAC Name3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1
InChIInChI=1S/C25H22N4O3S2.ClH/c26-24(27)16-6-9-19(10-7-16)33-15-22-28-20-14-17(8-11-21(20)34-22)25(32)29(13-12-23(30)31)18-4-2-1-3-5-18;/h1-11,14H,12-13,15H2,(H3,26,27)(H,30,31);1H
InChIKeyPTKIUKROINJCNE-UHFFFAOYSA-N
XLogP5.42
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.42
H-Bond Donors ≤ 53
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-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride?
The IUPAC name of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride (CID 18412694) is 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(SCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccc4)ccc3s2)cc1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride?
The InChIKey is PTKIUKROINJCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2.ClH/c26-24(27)16-6-9-19(10-7-16)33-15-22-28-20-14-17(8-11-21(20)34-22)25(32)29(13-12-23(30)31)18-4-2-1-3-5-18;/h1-11,14H,12-13,15H2,(H3,26,27)(H,30,31);1H.
What are the key properties of 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride?
3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride has a molecular weight of 527.07 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid;hydrochloride is sourced from PubChem (CID 18412694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).