1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea

C24H21N5O3S2 — CID 24635727

IUPAC1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
SMILESO=C(CNC(=O)Nc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H21N5O3S2/c30-21(14-25-23(32)26-18-6-2-1-3-7-18)28-29-22(31)17-12-10-16(11-13-17)15-33-24-27-19-8-4-5-9-20(19)34-24/h1-13H,14-15H2,(H,28,30)(H,29,31)(H2,25,26,32)
InChIKeyXHGOHUKJVFDMDG-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.17
Rot. Bonds7

About 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea

1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea (PubChem CID 24635727) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
PubChem CID24635727
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
SMILESO=C(CNC(=O)Nc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H21N5O3S2/c30-21(14-25-23(32)26-18-6-2-1-3-7-18)28-29-22(31)17-12-10-16(11-13-17)15-33-24-27-19-8-4-5-9-20(19)34-24/h1-13H,14-15H2,(H,28,30)(H,29,31)(H2,25,26,32)
InChIKeyXHGOHUKJVFDMDG-UHFFFAOYSA-N
XLogP4.17
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 24635745
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 46510563
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(cyclohexen-1-yl)benzohydrazide
CID 2353656
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 46402929
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea (CID 24635727) is 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea is O=C(CNC(=O)Nc1ccccc1)NNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea?
The InChIKey is XHGOHUKJVFDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c30-21(14-25-23(32)26-18-6-2-1-3-7-18)28-29-22(31)17-12-10-16(11-13-17)15-33-24-27-19-8-4-5-9-20(19)34-24/h1-13H,14-15H2,(H,28,30)(H,29,31)(H2,25,26,32).
What are the key properties of 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea?
1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea has a molecular weight of 491.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]-3-phenylurea is sourced from PubChem (CID 24635727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).