N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C23H27N3O5S3 — CID 16924697

IUPACN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C23H27N3O5S3/c1-30-14-13-25-19-11-8-17(32-3)15-21(19)33-23(25)24-22(27)20-5-4-12-26(20)34(28,29)18-9-6-16(31-2)7-10-18/h6-11,15,20H,4-5,12-14H2,1-3H3/b24-23-
InChIKeyIVGKGTOTZXPSAE-VHXPQNKSSA-N
MW521.69 g/mol
LogP3.36
Rot. Bonds8

About N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924697) has the molecular formula C23H27N3O5S3 and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924697
Molecular FormulaC23H27N3O5S3
Molecular Weight521.69 g/mol
Exact Mass521.11
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C23H27N3O5S3/c1-30-14-13-25-19-11-8-17(32-3)15-21(19)33-23(25)24-22(27)20-5-4-12-26(20)34(28,29)18-9-6-16(31-2)7-10-18/h6-11,15,20H,4-5,12-14H2,1-3H3/b24-23-
InChIKeyIVGKGTOTZXPSAE-VHXPQNKSSA-N
XLogP3.36
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16827857
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924773
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924394
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863367

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924697) is N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is COCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(SC)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is IVGKGTOTZXPSAE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O5S3/c1-30-14-13-25-19-11-8-17(32-3)15-21(19)33-23(25)24-22(27)20-5-4-12-26(20)34(28,29)18-9-6-16(31-2)7-10-18/h6-11,15,20H,4-5,12-14H2,1-3H3/b24-23-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).