(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide

C18H14ClN3O3S — CID 9471535

IUPAC(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1ccccc1Cl)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H14ClN3O3S/c19-13-6-2-1-5-12(13)9-10-16(23)21-22-17(24)11-26-18-20-14-7-3-4-8-15(14)25-18/h1-10H,11H2,(H,21,23)(H,22,24)/b10-9+
InChIKeyFHOOPRZOMWWNSN-MDZDMXLPSA-N
MW387.85 g/mol
LogP3.43
Rot. Bonds5

About (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide

(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide (PubChem CID 9471535) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
PubChem CID9471535
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
SMILESO=C(/C=C/c1ccccc1Cl)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H14ClN3O3S/c19-13-6-2-1-5-12(13)9-10-16(23)21-22-17(24)11-26-18-20-14-7-3-4-8-15(14)25-18/h1-10H,11H2,(H,21,23)(H,22,24)/b10-9+
InChIKeyFHOOPRZOMWWNSN-MDZDMXLPSA-N
XLogP3.43
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 5394849
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 9427931
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822
1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469319
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide (CID 9471535) is (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide is O=C(/C=C/c1ccccc1Cl)NNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide?
The InChIKey is FHOOPRZOMWWNSN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-13-6-2-1-5-12(13)9-10-16(23)21-22-17(24)11-26-18-20-14-7-3-4-8-15(14)25-18/h1-10H,11H2,(H,21,23)(H,22,24)/b10-9+.
What are the key properties of (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide?
(E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide has a molecular weight of 387.85 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 9471535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).