(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one

C18H13ClN2O3S — CID 71157260

IUPAC(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
SMILESCc1c(Cl)cccc1NC1=CC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H13ClN2O3S/c1-11-14(19)3-2-4-15(11)20-18-10-16(22)17(25-18)9-12-5-7-13(8-6-12)21(23)24/h2-10,20H,1H3/b17-9-
InChIKeyAXHPDFQELKDPJB-MFOYZWKCSA-N
MW372.83 g/mol
LogP5.17
Rot. Bonds4

About (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one

(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one (PubChem CID 71157260) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one.

Molecular Properties

Compound Name(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
PubChem CID71157260
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
SMILESCc1c(Cl)cccc1NC1=CC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H13ClN2O3S/c1-11-14(19)3-2-4-15(11)20-18-10-16(22)17(25-18)9-12-5-7-13(8-6-12)21(23)24/h2-10,20H,1H3/b17-9-
InChIKeyAXHPDFQELKDPJB-MFOYZWKCSA-N
XLogP5.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The IUPAC name of (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one (CID 71157260) is (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one.
What is the SMILES notation for (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The canonical SMILES for (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one is Cc1c(Cl)cccc1NC1=CC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The InChIKey is AXHPDFQELKDPJB-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-11-14(19)3-2-4-15(11)20-18-10-16(22)17(25-18)9-12-5-7-13(8-6-12)21(23)24/h2-10,20H,1H3/b17-9-.
What are the key properties of (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
(2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one has a molecular weight of 372.83 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(3-chloro-2-methylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one is sourced from PubChem (CID 71157260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).