ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine

C18H24N4O2S2 — CID 142322420

IUPACethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine
SMILESCC.COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1.CSN
InChIInChI=1S/C15H13N3O2S.C2H6.CH5NS/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15;1-2;1-3-2/h3-8H,1-2H3,(H,17,19);1-2H3;2H2,1H3
InChIKeyBPWPCDPGZAYFHZ-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.57
Rot. Bonds3

About ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine

ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine (PubChem CID 142322420) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine.

Molecular Properties

Compound Nameethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine
PubChem CID142322420
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Nameethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine
SMILESCC.COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1.CSN
InChIInChI=1S/C15H13N3O2S.C2H6.CH5NS/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15;1-2;1-3-2/h3-8H,1-2H3,(H,17,19);1-2H3;2H2,1H3
InChIKeyBPWPCDPGZAYFHZ-UHFFFAOYSA-N
XLogP4.57
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;hydrochloride
CID 142322408
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
N-[[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]methanesulfonamide
CID 134434300
5-(5-methoxy-1,3-benzothiazol-2-yl)pyridine-2-carboxylic acid
CID 134434727
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
CID 110485627
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide
CID 118903042
3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide
CID 156596241
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
5-methoxy-2-[5-(5-methoxy-1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 86116798
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612

Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine?
The IUPAC name of ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine (CID 142322420) is ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine.
What is the SMILES notation for ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine?
The canonical SMILES for ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine is CC.COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1.CSN.
What is the InChIKey of ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine?
The InChIKey is BPWPCDPGZAYFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C2H6.CH5NS/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15;1-2;1-3-2/h3-8H,1-2H3,(H,17,19);1-2H3;2H2,1H3.
What are the key properties of ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine?
ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine has a molecular weight of 392.55 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide;S-methylthiohydroxylamine is sourced from PubChem (CID 142322420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).