ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride

C24H30ClN5O3S — CID 18412321

IUPACethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC)CCC(=O)OCC)ccc3s2)cc1
InChIInChI=1S/C24H29N5O3S.ClH/c1-3-12-29(13-11-22(30)32-4-2)24(31)17-7-10-20-19(14-17)28-21(33-20)15-27-18-8-5-16(6-9-18)23(25)26;/h5-10,14,27H,3-4,11-13,15H2,1-2H3,(H3,25,26);1H
InChIKeyOTQFEDRIJJVLSQ-UHFFFAOYSA-N
MW504.06 g/mol
LogP4.42
Rot. Bonds11

About ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride (PubChem CID 18412321) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride
PubChem CID18412321
Molecular FormulaC24H30ClN5O3S
Molecular Weight504.06 g/mol
Exact Mass503.18
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC)CCC(=O)OCC)ccc3s2)cc1
InChIInChI=1S/C24H29N5O3S.ClH/c1-3-12-29(13-11-22(30)32-4-2)24(31)17-7-10-20-19(14-17)28-21(33-20)15-27-18-8-5-16(6-9-18)23(25)26;/h5-10,14,27H,3-4,11-13,15H2,1-2H3,(H3,25,26);1H
InChIKeyOTQFEDRIJJVLSQ-UHFFFAOYSA-N
XLogP4.42
TPSA121.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride (CID 18412321) is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC)CCC(=O)OCC)ccc3s2)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride?
The InChIKey is OTQFEDRIJJVLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S.ClH/c1-3-12-29(13-11-22(30)32-4-2)24(31)17-7-10-20-19(14-17)28-21(33-20)15-27-18-8-5-16(6-9-18)23(25)26;/h5-10,14,27H,3-4,11-13,15H2,1-2H3,(H3,25,26);1H.
What are the key properties of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride?
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride has a molecular weight of 504.06 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride is sourced from PubChem (CID 18412321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).