N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C24H29N3O5S2 — CID 3560931

IUPACN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H29N3O5S2/c1-5-26-21-19(31-3)13-14-20(32-4)22(21)33-24(26)25-23(28)17-9-11-18(12-10-17)34(29,30)27-15-7-6-8-16(27)2/h9-14,16H,5-8,15H2,1-4H3/b25-24-
InChIKeyNVEQVPXKNWHZEC-IZHYLOQSSA-N
MW503.65 g/mol
LogP4.04
Rot. Bonds6

About N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3560931) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3560931
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C24H29N3O5S2/c1-5-26-21-19(31-3)13-14-20(32-4)22(21)33-24(26)25-23(28)17-9-11-18(12-10-17)34(29,30)27-15-7-6-8-16(27)2/h9-14,16H,5-8,15H2,1-4H3/b25-24-
InChIKeyNVEQVPXKNWHZEC-IZHYLOQSSA-N
XLogP4.04
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-ethyl-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 3523549
4-[cyclohexyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612904
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41136909
methyl 2-[4-ethoxy-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942185
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3450484
4-[benzyl(methyl)sulfamoyl]-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 4295379
4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 91896481
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 3560931) is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is NVEQVPXKNWHZEC-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-5-26-21-19(31-3)13-14-20(32-4)22(21)33-24(26)25-23(28)17-9-11-18(12-10-17)34(29,30)27-15-7-6-8-16(27)2/h9-14,16H,5-8,15H2,1-4H3/b25-24-.
What are the key properties of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 503.65 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3560931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).