(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide

C19H16ClN3OS — CID 55894944

IUPAC(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccnc2)sc1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-13-17(11-15-6-2-3-7-16(15)20)25-19(22-13)23-18(24)9-8-14-5-4-10-21-12-14/h2-10,12H,11H2,1H3,(H,22,23,24)/b9-8+
InChIKeySKMKVQBOHNDDOA-CMDGGOBGSA-N
MW369.88 g/mol
LogP4.74
Rot. Bonds5

About (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 55894944) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID55894944
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccnc2)sc1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-13-17(11-15-6-2-3-7-16(15)20)25-19(22-13)23-18(24)9-8-14-5-4-10-21-12-14/h2-10,12H,11H2,1H3,(H,22,23,24)/b9-8+
InChIKeySKMKVQBOHNDDOA-CMDGGOBGSA-N
XLogP4.74
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide (CID 55894944) is (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide is Cc1nc(NC(=O)/C=C/c2cccnc2)sc1Cc1ccccc1Cl.
What is the InChIKey of (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SKMKVQBOHNDDOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-13-17(11-15-6-2-3-7-16(15)20)25-19(22-13)23-18(24)9-8-14-5-4-10-21-12-14/h2-10,12H,11H2,1H3,(H,22,23,24)/b9-8+.
What are the key properties of (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 369.88 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 55894944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).