5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

C12H13ClN2S — CID 84634823

IUPAC5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1cc(Cl)c2c(c1)SC(C#N)C(C)N2C
InChIInChI=1S/C12H13ClN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3
InChIKeyWVJZHWNMKJCMQQ-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.47
Rot. Bonds

About 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (PubChem CID 84634823) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
PubChem CID84634823
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1cc(Cl)c2c(c1)SC(C#N)C(C)N2C
InChIInChI=1S/C12H13ClN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3
InChIKeyWVJZHWNMKJCMQQ-UHFFFAOYSA-N
XLogP3.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (CID 84634823) is 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is Cc1cc(Cl)c2c(c1)SC(C#N)C(C)N2C.
What is the InChIKey of 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The InChIKey is WVJZHWNMKJCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14)8(2)15(12)3/h4-5,8,11H,1-3H3.
What are the key properties of 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84634823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).