N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C21H15ClN4O2S2 — CID 2385700

IUPACN-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H15ClN4O2S2/c1-14-2-11-19(30-14)12-23-25-20(15-3-9-18(10-4-15)26(27)28)13-29-21(25)24-17-7-5-16(22)6-8-17/h2-13H,1H3/b23-12?,24-21-
InChIKeyLJVBJJDFVUUNOS-XPNISKNYSA-N
MW454.96 g/mol
LogP6.26
Rot. Bonds5

About N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 2385700) has the molecular formula C21H15ClN4O2S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID2385700
Molecular FormulaC21H15ClN4O2S2
Molecular Weight454.96 g/mol
Exact Mass454.03
IUPAC NameN-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H15ClN4O2S2/c1-14-2-11-19(30-14)12-23-25-20(15-3-9-18(10-4-15)26(27)28)13-29-21(25)24-17-7-5-16(22)6-8-17/h2-13H,1H3/b23-12?,24-21-
InChIKeyLJVBJJDFVUUNOS-XPNISKNYSA-N
XLogP6.26
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 2385700) is N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\c2ccc(Cl)cc2)s1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is LJVBJJDFVUUNOS-XPNISKNYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S2/c1-14-2-11-19(30-14)12-23-25-20(15-3-9-18(10-4-15)26(27)28)13-29-21(25)24-17-7-5-16(22)6-8-17/h2-13H,1H3/b23-12?,24-21-.
What are the key properties of N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 454.96 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2385700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).