(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide

C16H16ClN3OS — CID 143528570

IUPAC(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide
SMILESC=C(C)S/C(C(=O)Nn1ccnc1)=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-11(2)22-15(16(21)19-20-8-7-18-10-20)12(3)13-5-4-6-14(17)9-13/h4-10H,1H2,2-3H3,(H,19,21)/b15-12+
InChIKeyIWIBMXJCJWSVLR-NTCAYCPXSA-N
MW333.84 g/mol
LogP4.30
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide

(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide (PubChem CID 143528570) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide
PubChem CID143528570
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide
SMILESC=C(C)S/C(C(=O)Nn1ccnc1)=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-11(2)22-15(16(21)19-20-8-7-18-10-20)12(3)13-5-4-6-14(17)9-13/h4-10H,1H2,2-3H3,(H,19,21)/b15-12+
InChIKeyIWIBMXJCJWSVLR-NTCAYCPXSA-N
XLogP4.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.30
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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Related Compounds

1-(3-chlorophenyl)-2-imidazol-1-ylethanone;nitric acid
CID 117068688
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(3-chlorophenyl)-2-hydroxy-1-imidazol-1-ylethanone
CID 57085316
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
2-(3-chlorophenyl)-1-imidazol-1-yl-2-methylpropan-1-one
CID 110464807
N-[(Z)-1-(3-chlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 5480352
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
(3-chlorophenyl)-(triazol-1-yl)methanone
CID 150434891
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
S-chloro 3-chlorobenzenecarbothioate
CID 13107760

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide (CID 143528570) is (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide is C=C(C)S/C(C(=O)Nn1ccnc1)=C(\C)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide?
The InChIKey is IWIBMXJCJWSVLR-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-11(2)22-15(16(21)19-20-8-7-18-10-20)12(3)13-5-4-6-14(17)9-13/h4-10H,1H2,2-3H3,(H,19,21)/b15-12+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide?
(E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide has a molecular weight of 333.84 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-imidazol-1-yl-2-prop-1-en-2-ylsulfanylbut-2-enamide is sourced from PubChem (CID 143528570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).