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

C18H16N2O2S2 — CID 42889999

IUPAC[2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2csc(-c3ccco3)n2)c2ccccc2S1
InChIInChI=1S/C18H16N2O2S2/c1-12-8-9-20(14-5-2-3-7-16(14)24-12)18(21)13-11-23-17(19-13)15-6-4-10-22-15/h2-7,10-12H,8-9H2,1H3
InChIKeyMZSSUUNXFQNGMR-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.93
Rot. Bonds2

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

[2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 42889999) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID42889999
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name[2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2csc(-c3ccco3)n2)c2ccccc2S1
InChIInChI=1S/C18H16N2O2S2/c1-12-8-9-20(14-5-2-3-7-16(14)24-12)18(21)13-11-23-17(19-13)15-6-4-10-22-15/h2-7,10-12H,8-9H2,1H3
InChIKeyMZSSUUNXFQNGMR-UHFFFAOYSA-N
XLogP4.93
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 42889999) is [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)c2csc(-c3ccco3)n2)c2ccccc2S1.
What is the InChIKey of [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is MZSSUUNXFQNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-12-8-9-20(14-5-2-3-7-16(14)24-12)18(21)13-11-23-17(19-13)15-6-4-10-22-15/h2-7,10-12H,8-9H2,1H3.
What are the key properties of [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1,3-thiazol-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 42889999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).