(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone

C14H13ClN2O2S — CID 71976135

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCSc3ccc(Cl)cc32)no1
InChIInChI=1S/C14H13ClN2O2S/c1-9-7-11(16-19-9)14(18)17-5-2-6-20-13-4-3-10(15)8-12(13)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyMAWIMNCHQYAWFR-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.78
Rot. Bonds1

About (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone

(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 71976135) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID71976135
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCSc3ccc(Cl)cc32)no1
InChIInChI=1S/C14H13ClN2O2S/c1-9-7-11(16-19-9)14(18)17-5-2-6-20-13-4-3-10(15)8-12(13)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyMAWIMNCHQYAWFR-UHFFFAOYSA-N
XLogP3.78
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

1-(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 71860860
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 112822241
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
CID 71976138
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3,4-dimethylphenyl)methanone
CID 52575095
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
CID 112817949
(4-chlorophenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 51076533
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55775091
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66157319
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 86800701
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51612893

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone (CID 71976135) is (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCCSc3ccc(Cl)cc32)no1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is MAWIMNCHQYAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-9-7-11(16-19-9)14(18)17-5-2-6-20-13-4-3-10(15)8-12(13)17/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone?
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 308.79 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71976135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).