N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H25N3O5S2 — CID 3566335

IUPACN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H25N3O5S2/c1-29-14-13-25-19-10-7-17(30-2)15-20(19)31-22(25)23-21(26)16-5-8-18(9-6-16)32(27,28)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3/b23-22-
InChIKeyIAVFHAXWLQYJPN-FCQUAONHSA-N
MW475.59 g/mol
LogP2.88
Rot. Bonds7

About N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3566335) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3566335
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C22H25N3O5S2/c1-29-14-13-25-19-10-7-17(30-2)15-20(19)31-22(25)23-21(26)16-5-8-18(9-6-16)32(27,28)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3/b23-22-
InChIKeyIAVFHAXWLQYJPN-FCQUAONHSA-N
XLogP2.88
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41223079
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3586482
methyl 2-[6-methoxy-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4147796
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3267270
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40886442
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
4-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146348
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 3494041
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3291176
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3566335) is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)ccc21.
What is the InChIKey of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IAVFHAXWLQYJPN-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-29-14-13-25-19-10-7-17(30-2)15-20(19)31-22(25)23-21(26)16-5-8-18(9-6-16)32(27,28)24-11-3-4-12-24/h5-10,15H,3-4,11-14H2,1-2H3/b23-22-.
What are the key properties of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 475.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3566335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).