4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C24H29N3O5S2 — CID 43978372

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2ccc(OC)cc21
InChIInChI=1S/C24H29N3O5S2/c1-5-12-27-21-13-19(31-4)8-11-22(21)33-24(27)25-23(28)18-6-9-20(10-7-18)34(29,30)26-14-16(2)32-17(3)15-26/h6-11,13,16-17H,5,12,14-15H2,1-4H3/b25-24-
InChIKeyOSLOGNLVWDLYTQ-IZHYLOQSSA-N
MW503.65 g/mol
LogP3.66
Rot. Bonds6

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43978372) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43978372
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2ccc(OC)cc21
InChIInChI=1S/C24H29N3O5S2/c1-5-12-27-21-13-19(31-4)8-11-22(21)33-24(27)25-23(28)18-6-9-20(10-7-18)34(29,30)26-14-16(2)32-17(3)15-26/h6-11,13,16-17H,5,12,14-15H2,1-4H3/b25-24-
InChIKeyOSLOGNLVWDLYTQ-IZHYLOQSSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43978372) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2ccc(OC)cc21.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OSLOGNLVWDLYTQ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-5-12-27-21-13-19(31-4)8-11-22(21)33-24(27)25-23(28)18-6-9-20(10-7-18)34(29,30)26-14-16(2)32-17(3)15-26/h6-11,13,16-17H,5,12,14-15H2,1-4H3/b25-24-.
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 503.65 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43978372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).