N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine

C13H13N3O2S2 — CID 133308627

IUPACN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1csc(CN(C)C2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C13H13N3O2S2/c1-9-8-19-12(14-9)7-16(2)13-10-5-3-4-6-11(10)20(17,18)15-13/h3-6,8H,7H2,1-2H3
InChIKeyNFHOPUNJRLJYCV-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.03
Rot. Bonds2

About N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 133308627) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID133308627
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1csc(CN(C)C2=NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C13H13N3O2S2/c1-9-8-19-12(14-9)7-16(2)13-10-5-3-4-6-11(10)20(17,18)15-13/h3-6,8H,7H2,1-2H3
InChIKeyNFHOPUNJRLJYCV-UHFFFAOYSA-N
XLogP2.03
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 51204936
N-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]quinoxalin-2-yl]benzenesulfonamide
CID 133308480
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenoxyethanamine
CID 50955634
2-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]ethanol
CID 79673929
2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
CID 21209215
2-[carboxymethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]acetic acid
CID 63646450
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 32917313
N-methyl-N-[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 155799636
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 8938230
(2R)-1-[N-[(4-methyl-1,3-thiazol-2-yl)methyl]anilino]propan-2-ol
CID 124508201
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 133340497

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 133308627) is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1csc(CN(C)C2=NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is NFHOPUNJRLJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-8-19-12(14-9)7-16(2)13-10-5-3-4-6-11(10)20(17,18)15-13/h3-6,8H,7H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 307.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 133308627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).