(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile

C11H11N5S2 — CID 2800536

IUPAC(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)Sc1nnc(-n2cccc2)s1
InChIInChI=1S/C11H11N5S2/c1-15(2)8-9(7-12)17-11-14-13-10(18-11)16-5-3-4-6-16/h3-6,8H,1-2H3/b9-8+
InChIKeyVFLKBGLSCRMJLB-CMDGGOBGSA-N
MW277.38 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile

(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile (PubChem CID 2800536) has the molecular formula C11H11N5S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile
PubChem CID2800536
Molecular FormulaC11H11N5S2
Molecular Weight277.38 g/mol
Exact Mass277.05
IUPAC Name(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile
SMILESCN(C)/C=C(\C#N)Sc1nnc(-n2cccc2)s1
InChIInChI=1S/C11H11N5S2/c1-15(2)8-9(7-12)17-11-14-13-10(18-11)16-5-3-4-6-16/h3-6,8H,1-2H3/b9-8+
InChIKeyVFLKBGLSCRMJLB-CMDGGOBGSA-N
XLogP2.35
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile (CID 2800536) is (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile is CN(C)/C=C(\C#N)Sc1nnc(-n2cccc2)s1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile?
The InChIKey is VFLKBGLSCRMJLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H11N5S2/c1-15(2)8-9(7-12)17-11-14-13-10(18-11)16-5-3-4-6-16/h3-6,8H,1-2H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile has a molecular weight of 277.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enenitrile is sourced from PubChem (CID 2800536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).