(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile

C18H13BrN4S — CID 1352154

IUPAC(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
SMILESCc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C18H13BrN4S/c1-12-5-6-21-17(7-12)22-10-14(9-20)18-23-16(11-24-18)13-3-2-4-15(19)8-13/h2-8,10-11H,1H3,(H,21,22)/b14-10+
InChIKeyUZNDPMAQPRLWSG-GXDHUFHOSA-N
MW397.30 g/mol
LogP5.25
Rot. Bonds4

About (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile

(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile (PubChem CID 1352154) has the molecular formula C18H13BrN4S and a molecular weight of 397.30 g/mol. Its IUPAC name is (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
PubChem CID1352154
Molecular FormulaC18H13BrN4S
Molecular Weight397.30 g/mol
Exact Mass396.00
IUPAC Name(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
SMILESCc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C18H13BrN4S/c1-12-5-6-21-17(7-12)22-10-14(9-20)18-23-16(11-24-18)13-3-2-4-15(19)8-13/h2-8,10-11H,1H3,(H,21,22)/b14-10+
InChIKeyUZNDPMAQPRLWSG-GXDHUFHOSA-N
XLogP5.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile (CID 1352154) is (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile is Cc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1.
What is the InChIKey of (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile?
The InChIKey is UZNDPMAQPRLWSG-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13BrN4S/c1-12-5-6-21-17(7-12)22-10-14(9-20)18-23-16(11-24-18)13-3-2-4-15(19)8-13/h2-8,10-11H,1H3,(H,21,22)/b14-10+.
What are the key properties of (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile?
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile has a molecular weight of 397.30 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile is sourced from PubChem (CID 1352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).