(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide

C14H17N3O3S — CID 162442815

IUPAC(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide
SMILESCC[C@@H](C[C@H](NO)C(=O)c1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C14H17N3O3S/c1-2-8(13(15)19)7-10(17-20)12(18)14-16-9-5-3-4-6-11(9)21-14/h3-6,8,10,17,20H,2,7H2,1H3,(H2,15,19)/t8-,10-/m0/s1
InChIKeyOKNGJYCRLBNVAW-WPRPVWTQSA-N
MW307.38 g/mol
LogP1.73
Rot. Bonds7

About (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide

(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide (PubChem CID 162442815) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide.

Molecular Properties

Compound Name(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide
PubChem CID162442815
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide
SMILESCC[C@@H](C[C@H](NO)C(=O)c1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C14H17N3O3S/c1-2-8(13(15)19)7-10(17-20)12(18)14-16-9-5-3-4-6-11(9)21-14/h3-6,8,10,17,20H,2,7H2,1H3,(H2,15,19)/t8-,10-/m0/s1
InChIKeyOKNGJYCRLBNVAW-WPRPVWTQSA-N
XLogP1.73
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide
CID 158252985
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide?
The IUPAC name of (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide (CID 162442815) is (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide.
What is the SMILES notation for (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide?
The canonical SMILES for (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide is CC[C@@H](C[C@H](NO)C(=O)c1nc2ccccc2s1)C(N)=O.
What is the InChIKey of (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide?
The InChIKey is OKNGJYCRLBNVAW-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-8(13(15)19)7-10(17-20)12(18)14-16-9-5-3-4-6-11(9)21-14/h3-6,8,10,17,20H,2,7H2,1H3,(H2,15,19)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide?
(2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide has a molecular weight of 307.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-(1,3-benzothiazol-2-yl)-2-ethyl-4-(hydroxyamino)-5-oxopentanamide is sourced from PubChem (CID 162442815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).