2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

C19H15N3O2S2 — CID 134066461

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESCc1ccc(-c2csc(SCC3=NNC(=O)c4ccccc4O3)n2)cc1
InChIInChI=1S/C19H15N3O2S2/c1-12-6-8-13(9-7-12)15-10-25-19(20-15)26-11-17-21-22-18(23)14-4-2-3-5-16(14)24-17/h2-10H,11H2,1H3,(H,22,23)
InChIKeyDLASDJANRAPMJE-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.35
Rot. Bonds4

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 134066461) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID134066461
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESCc1ccc(-c2csc(SCC3=NNC(=O)c4ccccc4O3)n2)cc1
InChIInChI=1S/C19H15N3O2S2/c1-12-6-8-13(9-7-12)15-10-25-19(20-15)26-11-17-21-22-18(23)14-4-2-3-5-16(14)24-17/h2-10H,11H2,1H3,(H,22,23)
InChIKeyDLASDJANRAPMJE-UHFFFAOYSA-N
XLogP4.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one with MolForge

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 135646870
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]ethanamine
CID 134066061
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N',N'-diphenylacetohydrazide
CID 3965817
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(4-methylphenyl)-1,3-thiazole
CID 3529923
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
2-[(5-methylsulfonylfuran-2-yl)methylsulfanyl]-4-phenyl-1,3-thiazole
CID 166367974
1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 21478143
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 67771453
2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (CID 134066461) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is Cc1ccc(-c2csc(SCC3=NNC(=O)c4ccccc4O3)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is DLASDJANRAPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-12-6-8-13(9-7-12)15-10-25-19(20-15)26-11-17-21-22-18(23)14-4-2-3-5-16(14)24-17/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 381.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 134066461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).