2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole

C20H20N3O4S2- — CID 155028072

IUPAC2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole
SMILESCc1sc(N(Cc2ccccc2)c2cccc(CCO)c2)nc1C(=O)NS(=O)[O-]
InChIInChI=1S/C20H21N3O4S2/c1-14-18(19(25)22-29(26)27)21-20(28-14)23(13-16-6-3-2-4-7-16)17-9-5-8-15(12-17)10-11-24/h2-9,12,24H,10-11,13H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyDAKWPTGEPASHBA-UHFFFAOYSA-M
MW430.53 g/mol
LogP2.85
Rot. Bonds8

About 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole

2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole (PubChem CID 155028072) has the molecular formula C20H20N3O4S2- and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole
PubChem CID155028072
Molecular FormulaC20H20N3O4S2-
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC Name2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole
SMILESCc1sc(N(Cc2ccccc2)c2cccc(CCO)c2)nc1C(=O)NS(=O)[O-]
InChIInChI=1S/C20H21N3O4S2/c1-14-18(19(25)22-29(26)27)21-20(28-14)23(13-16-6-3-2-4-7-16)17-9-5-8-15(12-17)10-11-24/h2-9,12,24H,10-11,13H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyDAKWPTGEPASHBA-UHFFFAOYSA-M
XLogP2.85
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole?
The IUPAC name of 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole (CID 155028072) is 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole.
What is the SMILES notation for 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole?
The canonical SMILES for 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole is Cc1sc(N(Cc2ccccc2)c2cccc(CCO)c2)nc1C(=O)NS(=O)[O-].
What is the InChIKey of 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole?
The InChIKey is DAKWPTGEPASHBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N3O4S2/c1-14-18(19(25)22-29(26)27)21-20(28-14)23(13-16-6-3-2-4-7-16)17-9-5-8-15(12-17)10-11-24/h2-9,12,24H,10-11,13H2,1H3,(H,22,25)(H,26,27)/p-1.
What are the key properties of 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole?
2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole has a molecular weight of 430.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole is sourced from PubChem (CID 155028072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).