(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C18H24N6O2S — CID 23646592

IUPAC(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1
InChIKeyAAZRQCBNNOOVFU-ABLWVSNPSA-N
MW388.50 g/mol
LogP0.77
Rot. Bonds8

About (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23646592) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23646592
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1
InChIKeyAAZRQCBNNOOVFU-ABLWVSNPSA-N
XLogP0.77
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 23646592) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is AAZRQCBNNOOVFU-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H24N6O2S/c19-18(20)22-10-3-6-12(23-16(26)13-7-4-9-21-13)15(25)17-24-11-5-1-2-8-14(11)27-17/h1-2,5,8,12-13,21H,3-4,6-7,9-10H2,(H,23,26)(H4,19,20,22)/t12?,13-/m0/s1.
What are the key properties of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).