(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine

C17H13ClN4O2S2 — CID 90675451

IUPAC(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H13ClN4O2S2/c1-2-9-21-15(12-3-5-13(18)6-4-12)11-25-17(21)20-19-10-14-7-8-16(26-14)22(23)24/h2-8,10-11H,1,9H2/b19-10+,20-17+
InChIKeyCHMGFTGFLUVYTL-HPCQOMFASA-N
MW404.90 g/mol
LogP4.96
Rot. Bonds6

About (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine

(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 90675451) has the molecular formula C17H13ClN4O2S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID90675451
Molecular FormulaC17H13ClN4O2S2
Molecular Weight404.90 g/mol
Exact Mass404.02
IUPAC Name(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/N=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C17H13ClN4O2S2/c1-2-9-21-15(12-3-5-13(18)6-4-12)11-25-17(21)20-19-10-14-7-8-16(26-14)22(23)24/h2-8,10-11H,1,9H2/b19-10+,20-17+
InChIKeyCHMGFTGFLUVYTL-HPCQOMFASA-N
XLogP4.96
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
(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-nitrophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675455
(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 90675456
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
CID 90675447
(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-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675462
(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-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675463

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (CID 90675451) is (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/N=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is CHMGFTGFLUVYTL-HPCQOMFASA-N. The full InChI is InChI=1S/C17H13ClN4O2S2/c1-2-9-21-15(12-3-5-13(18)6-4-12)11-25-17(21)20-19-10-14-7-8-16(26-14)22(23)24/h2-8,10-11H,1,9H2/b19-10+,20-17+.
What are the key properties of (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 404.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 90675451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).