N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

C21H15N3O2S2 — CID 1194615

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc2nc(-c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)sc2c1
InChIInChI=1S/C21H15N3O2S2/c1-13-6-11-17-18(12-13)27-21(23-17)14-7-9-15(10-8-14)22-20-16-4-2-3-5-19(16)28(25,26)24-20/h2-12H,1H3,(H,22,24)
InChIKeyPSRPRCZXLWDBRQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.83
Rot. Bonds2

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 1194615) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID1194615
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc2nc(-c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)sc2c1
InChIInChI=1S/C21H15N3O2S2/c1-13-6-11-17-18(12-13)27-21(23-17)14-7-9-15(10-8-14)22-20-16-4-2-3-5-19(16)28(25,26)24-20/h2-12H,1H3,(H,22,24)
InChIKeyPSRPRCZXLWDBRQ-UHFFFAOYSA-N
XLogP4.83
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 1194615) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1ccc2nc(-c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is PSRPRCZXLWDBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c1-13-6-11-17-18(12-13)27-21(23-17)14-7-9-15(10-8-14)22-20-16-4-2-3-5-19(16)28(25,26)24-20/h2-12H,1H3,(H,22,24).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 405.50 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 1194615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).