(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one

C17H12ClN3O4S — CID 16634027

IUPAC(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)S1
InChIInChI=1S/C17H12ClN3O4S/c18-12-3-1-10(2-4-12)9-25-14-6-5-13(21(23)24)7-11(14)8-15-16(22)20-17(19)26-15/h1-8H,9H2,(H2,19,20,22)/b15-8-
InChIKeyWVUOSWCPZMVOPK-NVNXTCNLSA-N
MW389.82 g/mol
LogP3.76
Rot. Bonds5

About (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 16634027) has the molecular formula C17H12ClN3O4S and a molecular weight of 389.82 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
PubChem CID16634027
Molecular FormulaC17H12ClN3O4S
Molecular Weight389.82 g/mol
Exact Mass389.02
IUPAC Name(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)S1
InChIInChI=1S/C17H12ClN3O4S/c18-12-3-1-10(2-4-12)9-25-14-6-5-13(21(23)24)7-11(14)8-15-16(22)20-17(19)26-15/h1-8H,9H2,(H2,19,20,22)/b15-8-
InChIKeyWVUOSWCPZMVOPK-NVNXTCNLSA-N
XLogP3.76
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'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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Related Compounds

(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 7065444
2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 4215883
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 16634030
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277643
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one (CID 16634027) is (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is WVUOSWCPZMVOPK-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12ClN3O4S/c18-12-3-1-10(2-4-12)9-25-14-6-5-13(21(23)24)7-11(14)8-15-16(22)20-17(19)26-15/h1-8H,9H2,(H2,19,20,22)/b15-8-.
What are the key properties of (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 389.82 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 16634027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).