(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide

C22H27N3O4S — CID 136692957

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
SMILESCCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC[C@H](CO)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-2-3-12-19(22(27)23-14-17(15-26)16-9-5-4-6-10-16)24-21-18-11-7-8-13-20(18)30(28,29)25-21/h4-11,13,17,19,26H,2-3,12,14-15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1
InChIKeyMEBKKBCPVDGIMB-MJGOQNOKSA-N
MW429.54 g/mol
LogP2.18
Rot. Bonds9

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide (PubChem CID 136692957) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
PubChem CID136692957
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
SMILESCCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC[C@H](CO)c1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-2-3-12-19(22(27)23-14-17(15-26)16-9-5-4-6-10-16)24-21-18-11-7-8-13-20(18)30(28,29)25-21/h4-11,13,17,19,26H,2-3,12,14-15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1
InChIKeyMEBKKBCPVDGIMB-MJGOQNOKSA-N
XLogP2.18
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide (CID 136692957) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide is CCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide?
The InChIKey is MEBKKBCPVDGIMB-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-3-12-19(22(27)23-14-17(15-26)16-9-5-4-6-10-16)24-21-18-11-7-8-13-20(18)30(28,29)25-21/h4-11,13,17,19,26H,2-3,12,14-15H2,1H3,(H,23,27)(H,24,25)/t17-,19+/m1/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide has a molecular weight of 429.54 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide is sourced from PubChem (CID 136692957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).