(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

C16H10N2OS2 — CID 6194030

IUPAC(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C16H10N2OS2/c1-10-6-7-20-14(10)8-11(9-17)16-18-15(19)12-4-2-3-5-13(12)21-16/h2-8H,1H3/b11-8+
InChIKeyXGKNSKPNFXIEPZ-DHZHZOJOSA-N
MW310.40 g/mol
LogP4.09
Rot. Bonds2

About (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile

(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (PubChem CID 6194030) has the molecular formula C16H10N2OS2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
PubChem CID6194030
Molecular FormulaC16H10N2OS2
Molecular Weight310.40 g/mol
Exact Mass310.02
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C16H10N2OS2/c1-10-6-7-20-14(10)8-11(9-17)16-18-15(19)12-4-2-3-5-13(12)21-16/h2-8H,1H3/b11-8+
InChIKeyXGKNSKPNFXIEPZ-DHZHZOJOSA-N
XLogP4.09
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194010
(E)-3-(3-iodophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194023
(E)-3-(4-ethoxyphenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194025
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
CID 1281275
2-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 4963114
(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 955574
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345070
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345054

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile (CID 6194030) is (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is Cc1ccsc1/C=C(\C#N)c1nc(=O)c2ccccc2s1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
The InChIKey is XGKNSKPNFXIEPZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H10N2OS2/c1-10-6-7-20-14(10)8-11(9-17)16-18-15(19)12-4-2-3-5-13(12)21-16/h2-8H,1H3/b11-8+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile?
(E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile has a molecular weight of 310.40 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6194030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).