(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone

C17H14ClN5OS — CID 55775091

IUPAC(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCSc3ccc(Cl)cc32)ccc1-n1cnnn1
InChIInChI=1S/C17H14ClN5OS/c1-11-8-12(2-4-14(11)23-10-19-20-21-23)17(24)22-6-7-25-16-5-3-13(18)9-15(16)22/h2-5,8-10H,6-7H2,1H3
InChIKeyLLNIYHDVGUISDX-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.38
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone

(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 55775091) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
PubChem CID55775091
Molecular FormulaC17H14ClN5OS
Molecular Weight371.85 g/mol
Exact Mass371.06
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCSc3ccc(Cl)cc32)ccc1-n1cnnn1
InChIInChI=1S/C17H14ClN5OS/c1-11-8-12(2-4-14(11)23-10-19-20-21-23)17(24)22-6-7-25-16-5-3-13(18)9-15(16)22/h2-5,8-10H,6-7H2,1H3
InChIKeyLLNIYHDVGUISDX-UHFFFAOYSA-N
XLogP3.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone (CID 55775091) is (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone is Cc1cc(C(=O)N2CCSc3ccc(Cl)cc32)ccc1-n1cnnn1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is LLNIYHDVGUISDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c1-11-8-12(2-4-14(11)23-10-19-20-21-23)17(24)22-6-7-25-16-5-3-13(18)9-15(16)22/h2-5,8-10H,6-7H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone?
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 371.85 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 55775091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).