N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

C18H18N2OS3 — CID 41147781

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCSc1cccc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C18H18N2OS3/c1-11(2)23-13-9-7-12(8-10-13)17(21)20-18-19-16-14(22-3)5-4-6-15(16)24-18/h4-11H,1-3H3,(H,19,20,21)
InChIKeyNXAREAVWGKGYMJ-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.77
Rot. Bonds5

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (PubChem CID 41147781) has the molecular formula C18H18N2OS3 and a molecular weight of 374.56 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
PubChem CID41147781
Molecular FormulaC18H18N2OS3
Molecular Weight374.56 g/mol
Exact Mass374.06
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCSc1cccc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C18H18N2OS3/c1-11(2)23-13-9-7-12(8-10-13)17(21)20-18-19-16-14(22-3)5-4-6-15(16)24-18/h4-11H,1-3H3,(H,19,20,21)
InChIKeyNXAREAVWGKGYMJ-UHFFFAOYSA-N
XLogP5.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 7615219
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
3,4-dimethoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615185
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanylbenzamide
CID 41147133
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
1-(2,6-difluorophenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082734
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147694

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (CID 41147781) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is CSc1cccc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The InChIKey is NXAREAVWGKGYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS3/c1-11(2)23-13-9-7-12(8-10-13)17(21)20-18-19-16-14(22-3)5-4-6-15(16)24-18/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 374.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).