(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide

C18H17ClN4O2S — CID 40812478

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-11(20-18-21-14-8-4-5-9-15(14)26-18)17(25)23-22-16(24)10-12-6-2-3-7-13(12)19/h2-9,11H,10H2,1H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyYTMULVCWWIRFQZ-NSHDSACASA-N
MW388.88 g/mol
LogP3.14
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide

(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide (PubChem CID 40812478) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
PubChem CID40812478
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-11(20-18-21-14-8-4-5-9-15(14)26-18)17(25)23-22-16(24)10-12-6-2-3-7-13(12)19/h2-9,11H,10H2,1H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1
InChIKeyYTMULVCWWIRFQZ-NSHDSACASA-N
XLogP3.14
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 17444124
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24684927
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 32981293
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902
N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 24684809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide (CID 40812478) is (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide is C[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide?
The InChIKey is YTMULVCWWIRFQZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-11(20-18-21-14-8-4-5-9-15(14)26-18)17(25)23-22-16(24)10-12-6-2-3-7-13(12)19/h2-9,11H,10H2,1H3,(H,20,21)(H,22,24)(H,23,25)/t11-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide?
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide has a molecular weight of 388.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide is sourced from PubChem (CID 40812478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).