methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C21H21N3O5S2 — CID 2057472

IUPACmethyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C
InChIInChI=1S/C21H21N3O5S2/c1-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)14-5-8-16(9-6-14)31(27,28)24-11-3-4-12-24/h5-10,13H,3-4,11-12H2,1-2H3/b22-21-
InChIKeyGEDRSYRWJVCPSH-DQRAZIAOSA-N
MW459.55 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 2057472) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID2057472
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Namemethyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C
InChIInChI=1S/C21H21N3O5S2/c1-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)14-5-8-16(9-6-14)31(27,28)24-11-3-4-12-24/h5-10,13H,3-4,11-12H2,1-2H3/b22-21-
InChIKeyGEDRSYRWJVCPSH-DQRAZIAOSA-N
XLogP2.55
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-(2-ethoxy-2-oxoethyl)-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 5065598
3,4-Dihydro[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylic acid 2,2-dioxide
CID 706801
methyl (2E)-2-{[3-(benzenesulfonyl)propanoyl]imino}-3-methyl-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 24892362
methyl (2E)-2-{[3-(benzenesulfonyl)propanoyl]imino}-3-(2-methoxyethyl)-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 24892704
Methyl 3-methyl-2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152595
(E)-ethyl 3-methyl-2-(pivaloylimino)-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2104943
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2054954
(E)-methyl 2-((2-bromobenzoyl)imino)-3-methyl-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2104964
(E)-methyl 2-((4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoyl)imino)-3-methyl-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 2152601
Methyl 2-[4-(dimethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152612
(Z)-methyl 2-((2-(acetylthio)acetyl)imino)-3-methyl-2,3-dihydrobenzo[d]thiazole-6-carboxylate
CID 3426440
Methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3439932

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 2057472) is methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C.
What is the InChIKey of methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is GEDRSYRWJVCPSH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-23-17-10-7-15(20(26)29-2)13-18(17)30-21(23)22-19(25)14-5-8-16(9-6-14)31(27,28)24-11-3-4-12-24/h5-10,13H,3-4,11-12H2,1-2H3/b22-21-.
What are the key properties of methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2057472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).