N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine

C20H23N3S2 — CID 145155524

IUPACN-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
SMILESCNSCCN1Sc2ccc(-c3c[nH]c4cc(C)ccc34)cc2C1C
InChIInChI=1S/C20H23N3S2/c1-13-4-6-16-18(12-22-19(16)10-13)15-5-7-20-17(11-15)14(2)23(25-20)8-9-24-21-3/h4-7,10-12,14,21-22H,8-9H2,1-3H3
InChIKeyBSGOPVULCORQFY-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.39
Rot. Bonds5

About N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine

N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine (PubChem CID 145155524) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine.

Molecular Properties

Compound NameN-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
PubChem CID145155524
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC NameN-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
SMILESCNSCCN1Sc2ccc(-c3c[nH]c4cc(C)ccc34)cc2C1C
InChIInChI=1S/C20H23N3S2/c1-13-4-6-16-18(12-22-19(16)10-13)15-5-7-20-17(11-15)14(2)23(25-20)8-9-24-21-3/h4-7,10-12,14,21-22H,8-9H2,1-3H3
InChIKeyBSGOPVULCORQFY-UHFFFAOYSA-N
XLogP5.39
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine?
The IUPAC name of N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine (CID 145155524) is N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine.
What is the SMILES notation for N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine?
The canonical SMILES for N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine is CNSCCN1Sc2ccc(-c3c[nH]c4cc(C)ccc34)cc2C1C.
What is the InChIKey of N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine?
The InChIKey is BSGOPVULCORQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-13-4-6-16-18(12-22-19(16)10-13)15-5-7-20-17(11-15)14(2)23(25-20)8-9-24-21-3/h4-7,10-12,14,21-22H,8-9H2,1-3H3.
What are the key properties of N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine?
N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine has a molecular weight of 369.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine is sourced from PubChem (CID 145155524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).