4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C16H16N4O2S4 — CID 18537001

IUPAC4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c(SC)s1
InChIInChI=1S/C16H16N4O2S4/c1-23-16-11(7-13(25-16)14(17)18)15-19-12(8-24-15)9-3-5-10(6-4-9)20-26(2,21)22/h3-8,20H,1-2H3,(H3,17,18)
InChIKeyDOTXYVBHXSIPBL-UHFFFAOYSA-N
MW424.60 g/mol
LogP3.92
Rot. Bonds6

About 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537001) has the molecular formula C16H16N4O2S4 and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537001
Molecular FormulaC16H16N4O2S4
Molecular Weight424.60 g/mol
Exact Mass424.02
IUPAC Name4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c(SC)s1
InChIInChI=1S/C16H16N4O2S4/c1-23-16-11(7-13(25-16)14(17)18)15-19-12(8-24-15)9-3-5-10(6-4-9)20-26(2,21)22/h3-8,20H,1-2H3,(H3,17,18)
InChIKeyDOTXYVBHXSIPBL-UHFFFAOYSA-N
XLogP3.92
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537001) is 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is DOTXYVBHXSIPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S4/c1-23-16-11(7-13(25-16)14(17)18)15-19-12(8-24-15)9-3-5-10(6-4-9)20-26(2,21)22/h3-8,20H,1-2H3,(H3,17,18).
What are the key properties of 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 424.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).