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

C21H23N5O3S — CID 46846188

IUPACbenzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H23N5O3S/c22-20(23)24-12-6-10-16(26-21(28)29-13-14-7-2-1-3-8-14)18(27)19-25-15-9-4-5-11-17(15)30-19/h1-5,7-9,11,16H,6,10,12-13H2,(H,26,28)(H4,22,23,24)/t16-/m0/s1
InChIKeySOODJEVVNUVSDK-INIZCTEOSA-N
MW425.51 g/mol
LogP2.83
Rot. Bonds9

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

benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 46846188) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
PubChem CID46846188
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Namebenzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H23N5O3S/c22-20(23)24-12-6-10-16(26-21(28)29-13-14-7-2-1-3-8-14)18(27)19-25-15-9-4-5-11-17(15)30-19/h1-5,7-9,11,16H,6,10,12-13H2,(H,26,28)(H4,22,23,24)/t16-/m0/s1
InChIKeySOODJEVVNUVSDK-INIZCTEOSA-N
XLogP2.83
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.83
H-Bond Donors ≤ 53
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 benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 46846188) is benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is SOODJEVVNUVSDK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-20(23)24-12-6-10-16(26-21(28)29-13-14-7-2-1-3-8-14)18(27)19-25-15-9-4-5-11-17(15)30-19/h1-5,7-9,11,16H,6,10,12-13H2,(H,26,28)(H4,22,23,24)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 46846188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).