4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine

C13H17N3O3S2 — CID 103363537

IUPAC4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCc1ccc(OC)cc1
InChIInChI=1S/C13H17N3O3S2/c1-3-21(17,18)11-12(14)16-20-13(11)15-8-9-4-6-10(19-2)7-5-9/h4-7,15H,3,8H2,1-2H3,(H2,14,16)
InChIKeyPXGQAOIBEPPCDM-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.14
Rot. Bonds6

About 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103363537) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103363537
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCc1ccc(OC)cc1
InChIInChI=1S/C13H17N3O3S2/c1-3-21(17,18)11-12(14)16-20-13(11)15-8-9-4-6-10(19-2)7-5-9/h4-7,15H,3,8H2,1-2H3,(H2,14,16)
InChIKeyPXGQAOIBEPPCDM-UHFFFAOYSA-N
XLogP2.14
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(4-ethylphenyl)methyl]-4-methoxy-1,2-thiazole-3,5-diamine
CID 106901116
4-ethylsulfonyl-5-N-(2-methylpropyl)-1,2-thiazole-3,5-diamine
CID 103363342
4-ethylsulfonyl-5-N-[(1-methylimidazol-2-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103361210
N-[(4-methoxyphenyl)methyl]-2,1-benzothiazol-3-amine
CID 63373355
4-ethylsulfonyl-5-N-[(4-methylcyclohexyl)methyl]-1,2-thiazole-3,5-diamine
CID 103361172
4-ethylsulfonyl-5-N-[4-(2-methoxyethoxy)butyl]-1,2-thiazole-3,5-diamine
CID 103365343
5-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103361208
5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359632
5-N-(2-but-3-enoxyethyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 106412790
5-N-(3-cyclopropylpropyl)-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103365719
4-ethylsulfonyl-5-N-(1-methoxy-3-methylbutan-2-yl)-1,2-thiazole-3,5-diamine
CID 103359815
4-methyl-5-N-[(4-methylphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103363729

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine (CID 103363537) is 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCc1ccc(OC)cc1.
What is the InChIKey of 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is PXGQAOIBEPPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-3-21(17,18)11-12(14)16-20-13(11)15-8-9-4-6-10(19-2)7-5-9/h4-7,15H,3,8H2,1-2H3,(H2,14,16).
What are the key properties of 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 327.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103363537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).