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

C19H17BrClN3S2 — CID 90675459

IUPAC(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C19H16ClN3S2.BrH/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;/h2-11,13-14H,1,12H2;1H/b5-3+,21-11+,22-19-;
InChIKeyPUCAPGFYGBKMSA-CDFMXLMJSA-N
MW466.86 g/mol
LogP6.30
Rot. Bonds6

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

(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675459) has the molecular formula C19H17BrClN3S2 and a molecular weight of 466.86 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675459
Molecular FormulaC19H17BrClN3S2
Molecular Weight466.86 g/mol
Exact Mass464.97
IUPAC Name(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C19H16ClN3S2.BrH/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;/h2-11,13-14H,1,12H2;1H/b5-3+,21-11+,22-19-;
InChIKeyPUCAPGFYGBKMSA-CDFMXLMJSA-N
XLogP6.30
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.86
LogP ≤ 56.30
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_imine_B(3)', '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'}

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Related Compounds

(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675454
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 90675456
(E)-4-phenyl-3-prop-2-enyl-N-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 90675448
(E)-4-phenyl-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675449
(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675451
(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
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 90675490
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675460
(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
CID 90675465
N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 2388288
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2433367
4-(4-chlorophenyl)-N-prop-2-enyl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2436582

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (CID 90675459) is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is PUCAPGFYGBKMSA-CDFMXLMJSA-N. The full InChI is InChI=1S/C19H16ClN3S2.BrH/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;/h2-11,13-14H,1,12H2;1H/b5-3+,21-11+,22-19-;.
What are the key properties of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 466.86 g/mol, XLogP of 6.30, 6 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)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90675459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).