2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C24H26ClN7O5S2 — CID 91115496

IUPAC2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccc(Cl)cc2)c1=O)C(=O)c1nccs1
InChIInChI=1S/C24H26ClN7O5S2/c25-17-7-5-16(6-8-17)9-14-39(36,37)31-19-4-2-12-32(23(19)35)15-20(33)30-18(3-1-10-29-24(26)27)21(34)22-28-11-13-38-22/h2,4-9,11-14,18,31H,1,3,10,15H2,(H,30,33)(H4,26,27,29)/t18-/m0/s1
InChIKeyQBQLTJCQRMUFFN-SFHVURJKSA-N
MW592.10 g/mol
LogP1.79
Rot. Bonds13

About 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 91115496) has the molecular formula C24H26ClN7O5S2 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
PubChem CID91115496
Molecular FormulaC24H26ClN7O5S2
Molecular Weight592.10 g/mol
Exact Mass591.11
IUPAC Name2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccc(Cl)cc2)c1=O)C(=O)c1nccs1
InChIInChI=1S/C24H26ClN7O5S2/c25-17-7-5-16(6-8-17)9-14-39(36,37)31-19-4-2-12-32(23(19)35)15-20(33)30-18(3-1-10-29-24(26)27)21(34)22-28-11-13-38-22/h2,4-9,11-14,18,31H,1,3,10,15H2,(H,30,33)(H4,26,27,29)/t18-/m0/s1
InChIKeyQBQLTJCQRMUFFN-SFHVURJKSA-N
XLogP1.79
TPSA191.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.10
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 91115496) is 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is NC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccc(Cl)cc2)c1=O)C(=O)c1nccs1.
What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The InChIKey is QBQLTJCQRMUFFN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClN7O5S2/c25-17-7-5-16(6-8-17)9-14-39(36,37)31-19-4-2-12-32(23(19)35)15-20(33)30-18(3-1-10-29-24(26)27)21(34)22-28-11-13-38-22/h2,4-9,11-14,18,31H,1,3,10,15H2,(H,30,33)(H4,26,27,29)/t18-/m0/s1.
What are the key properties of 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 592.10 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-chlorophenyl)ethenylsulfonylamino]-2-oxo-1-pyridinyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 91115496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).