6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one

C26H27N5O2S — CID 142576668

IUPAC6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one
SMILESC=c1ccc(OC)n/c1=C(\C=C/C)n1cc2c(n1)CCN(c1ccc3c(c1)NC(=O)CS3)CC2
InChIInChI=1S/C26H27N5O2S/c1-4-5-22(26-17(2)6-9-25(28-26)33-3)31-15-18-10-12-30(13-11-20(18)29-31)19-7-8-23-21(14-19)27-24(32)16-34-23/h4-9,14-15H,2,10-13,16H2,1,3H3,(H,27,32)/b5-4+,26-22-
InChIKeyDFVHIAJPIWCZSC-HPJMXNAQSA-N
MW473.60 g/mol
LogP2.58
Rot. Bonds4

About 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one

6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 142576668) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one
PubChem CID142576668
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one
SMILESC=c1ccc(OC)n/c1=C(\C=C/C)n1cc2c(n1)CCN(c1ccc3c(c1)NC(=O)CS3)CC2
InChIInChI=1S/C26H27N5O2S/c1-4-5-22(26-17(2)6-9-25(28-26)33-3)31-15-18-10-12-30(13-11-20(18)29-31)19-7-8-23-21(14-19)27-24(32)16-34-23/h4-9,14-15H,2,10-13,16H2,1,3H3,(H,27,32)/b5-4+,26-22-
InChIKeyDFVHIAJPIWCZSC-HPJMXNAQSA-N
XLogP2.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one (CID 142576668) is 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one is C=c1ccc(OC)n/c1=C(\C=C/C)n1cc2c(n1)CCN(c1ccc3c(c1)NC(=O)CS3)CC2.
What is the InChIKey of 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is DFVHIAJPIWCZSC-HPJMXNAQSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-4-5-22(26-17(2)6-9-25(28-26)33-3)31-15-18-10-12-30(13-11-20(18)29-31)19-7-8-23-21(14-19)27-24(32)16-34-23/h4-9,14-15H,2,10-13,16H2,1,3H3,(H,27,32)/b5-4+,26-22-.
What are the key properties of 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one?
6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 473.60 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(Z,1Z)-1-(6-methoxy-3-methylidene-2-pyridinylidene)but-2-enyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 142576668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).