4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one

C18H22N2O2S2 — CID 42924780

IUPAC4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C18H22N2O2S2/c1-13-12-23-18(22)19(13)10-5-8-17(21)20-11-9-14(2)24-16-7-4-3-6-15(16)20/h3-4,6-7,12,14H,5,8-11H2,1-2H3
InChIKeySFBSKUCEOSPJCB-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.92
Rot. Bonds4

About 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one

4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one (PubChem CID 42924780) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one
PubChem CID42924780
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCCC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C18H22N2O2S2/c1-13-12-23-18(22)19(13)10-5-8-17(21)20-11-9-14(2)24-16-7-4-3-6-15(16)20/h3-4,6-7,12,14H,5,8-11H2,1-2H3
InChIKeySFBSKUCEOSPJCB-UHFFFAOYSA-N
XLogP3.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one (CID 42924780) is 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one is Cc1csc(=O)n1CCCC(=O)N1CCC(C)Sc2ccccc21.
What is the InChIKey of 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one?
The InChIKey is SFBSKUCEOSPJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-12-23-18(22)19(13)10-5-8-17(21)20-11-9-14(2)24-16-7-4-3-6-15(16)20/h3-4,6-7,12,14H,5,8-11H2,1-2H3.
What are the key properties of 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one?
4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one has a molecular weight of 362.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-4-oxobutyl]-1,3-thiazol-2-one is sourced from PubChem (CID 42924780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).