(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C20H18N2O4S2 — CID 2440566

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cs1
InChIInChI=1S/C20H18N2O4S2/c1-14-21-17(13-27-14)12-26-20(23)16-6-4-7-18(11-16)28(24,25)22-10-9-15-5-2-3-8-19(15)22/h2-8,11,13H,9-10,12H2,1H3
InChIKeyVJKQFXMFYPFKOR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.56
Rot. Bonds5

About (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2440566) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2440566
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cs1
InChIInChI=1S/C20H18N2O4S2/c1-14-21-17(13-27-14)12-26-20(23)16-6-4-7-18(11-16)28(24,25)22-10-9-15-5-2-3-8-19(15)22/h2-8,11,13H,9-10,12H2,1H3
InChIKeyVJKQFXMFYPFKOR-UHFFFAOYSA-N
XLogP3.56
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
CID 2386763
(2-Methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2529544
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4579077
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2111702
1,3-Benzothiazol-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2125738
1,3-Benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
CID 2361462
1,3-Benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2364927
(2-Anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2642158
1-(Benzo[d]thiazol-2-yl)ethyl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 3573711
1,3-Benzothiazol-2-ylmethyl 4-(dipropylsulfamoyl)benzoate
CID 4187603
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2386613

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2440566) is (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is Cc1nc(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is VJKQFXMFYPFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-14-21-17(13-27-14)12-26-20(23)16-6-4-7-18(11-16)28(24,25)22-10-9-15-5-2-3-8-19(15)22/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 414.51 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2440566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).