(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide

C21H19BrClN3S2 — CID 90675464

IUPAC(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1
InChIInChI=1S/C21H18ClN3S2.BrH/c1-2-14-25-20(17-9-11-18(22)12-10-17)16-27-21(25)24-23-13-5-3-4-7-19-8-6-15-26-19;/h2-13,15-16H,1,14H2;1H/b5-3+,7-4+,23-13+,24-21-;
InChIKeyMFCDRTSOHOUAMB-KNYOWXNCSA-N
MW492.90 g/mol
LogP6.85
Rot. Bonds7

About (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide

(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675464) has the molecular formula C21H19BrClN3S2 and a molecular weight of 492.90 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675464
Molecular FormulaC21H19BrClN3S2
Molecular Weight492.90 g/mol
Exact Mass490.99
IUPAC Name(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1
InChIInChI=1S/C21H18ClN3S2.BrH/c1-2-14-25-20(17-9-11-18(22)12-10-17)16-27-21(25)24-23-13-5-3-4-7-19-8-6-15-26-19;/h2-13,15-16H,1,14H2;1H/b5-3+,7-4+,23-13+,24-21-;
InChIKeyMFCDRTSOHOUAMB-KNYOWXNCSA-N
XLogP6.85
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.90
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide (CID 90675464) is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is MFCDRTSOHOUAMB-KNYOWXNCSA-N. The full InChI is InChI=1S/C21H18ClN3S2.BrH/c1-2-14-25-20(17-9-11-18(22)12-10-17)16-27-21(25)24-23-13-5-3-4-7-19-8-6-15-26-19;/h2-13,15-16H,1,14H2;1H/b5-3+,7-4+,23-13+,24-21-;.
What are the key properties of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 492.90 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90675464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).