(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

C21H18ClN3S2 — CID 90675465

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
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1
InChIInChI=1S/C21H18ClN3S2/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/b5-3+,7-4+,23-13+,24-21-
InChIKeyKTOADSLZMISDOR-XQQYXUEWSA-N
MW411.98 g/mol
LogP6.27
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

(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 (PubChem CID 90675465) has the molecular formula C21H18ClN3S2 and a molecular weight of 411.98 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.

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
PubChem CID90675465
Molecular FormulaC21H18ClN3S2
Molecular Weight411.98 g/mol
Exact Mass411.06
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
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\C=C\c1cccs1
InChIInChI=1S/C21H18ClN3S2/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/b5-3+,7-4+,23-13+,24-21-
InChIKeyKTOADSLZMISDOR-XQQYXUEWSA-N
XLogP6.27
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 56.27
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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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)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675459
(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
3-[(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 2366363
(Z)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 5676772
(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 6902651
3-[(2-chloro-6-fluorophenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 24156939

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?
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 (CID 90675465) 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.
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?
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 is 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?
The InChIKey is KTOADSLZMISDOR-XQQYXUEWSA-N. The full InChI is InChI=1S/C21H18ClN3S2/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/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?
(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 has a molecular weight of 411.98 g/mol, XLogP of 6.27, 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 is sourced from PubChem (CID 90675465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).