(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide

C17H16Cl2N4O2S — CID 99966912

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(NN)nc12
InChIInChI=1S/C17H16Cl2N4O2S/c1-8-5-11(7-14-15(8)22-17(23-20)26-14)21-16(24)9(2)25-13-4-3-10(18)6-12(13)19/h3-7,9H,20H2,1-2H3,(H,21,24)(H,22,23)/t9-/m0/s1
InChIKeyMCNBQWHKNMWGCB-VIFPVBQESA-N
MW411.31 g/mol
LogP4.60
Rot. Bonds5

About (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 99966912) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID99966912
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(NN)nc12
InChIInChI=1S/C17H16Cl2N4O2S/c1-8-5-11(7-14-15(8)22-17(23-20)26-14)21-16(24)9(2)25-13-4-3-10(18)6-12(13)19/h3-7,9H,20H2,1-2H3,(H,21,24)(H,22,23)/t9-/m0/s1
InChIKeyMCNBQWHKNMWGCB-VIFPVBQESA-N
XLogP4.60
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-amino-4-methoxy-1,3-benzothiazol-6-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 100804759
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 19210259
(2R)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867630
(2S)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867631
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-4-propan-2-ylbenzamide
CID 91680411
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide (CID 99966912) is (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide is Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc2sc(NN)nc12.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is MCNBQWHKNMWGCB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-8-5-11(7-14-15(8)22-17(23-20)26-14)21-16(24)9(2)25-13-4-3-10(18)6-12(13)19/h3-7,9H,20H2,1-2H3,(H,21,24)(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 411.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 99966912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).