N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

C24H21N3O5S2 — CID 121044208

IUPACN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc5c(cc4n3C)OCCO5)cc2)cc1
InChIInChI=1S/C24H21N3O5S2/c1-15-3-9-18(10-4-15)34(29,30)26-17-7-5-16(6-8-17)23(28)25-24-27(2)19-13-20-21(14-22(19)33-24)32-12-11-31-20/h3-10,13-14,26H,11-12H2,1-2H3/b25-24-
InChIKeyOTIFQXOWCJUSGI-IZHYLOQSSA-N
MW495.58 g/mol
LogP3.86
Rot. Bonds4

About N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044208) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID121044208
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC NameN-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc5c(cc4n3C)OCCO5)cc2)cc1
InChIInChI=1S/C24H21N3O5S2/c1-15-3-9-18(10-4-15)34(29,30)26-17-7-5-16(6-8-17)23(28)25-24-27(2)19-13-20-21(14-22(19)33-24)32-12-11-31-20/h3-10,13-14,26H,11-12H2,1-2H3/b25-24-
InChIKeyOTIFQXOWCJUSGI-IZHYLOQSSA-N
XLogP3.86
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 121043043
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043961
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044066
4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 7553245
4-(benzenesulfonamido)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043811
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044636
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 42523042
4-methyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 40849614
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42388144
methyl 2-[6-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 121044632

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044208) is N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cc5c(cc4n3C)OCCO5)cc2)cc1.
What is the InChIKey of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is OTIFQXOWCJUSGI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-15-3-9-18(10-4-15)34(29,30)26-17-7-5-16(6-8-17)23(28)25-24-27(2)19-13-20-21(14-22(19)33-24)32-12-11-31-20/h3-10,13-14,26H,11-12H2,1-2H3/b25-24-.
What are the key properties of N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 495.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).