N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide

C9H11ClN4O3S — CID 22081425

IUPACN-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
SMILESCN(C=O)/C(=C\[N+](=O)[O-])N(C)Cc1cnc(Cl)s1
InChIInChI=1S/C9H11ClN4O3S/c1-12(4-7-3-11-9(10)18-7)8(5-14(16)17)13(2)6-15/h3,5-6H,4H2,1-2H3/b8-5-
InChIKeyFJWSKTBOGBXUKT-YVMONPNESA-N
MW290.73 g/mol
LogP1.39
Rot. Bonds6

About N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide

N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide (PubChem CID 22081425) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
PubChem CID22081425
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC NameN-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
SMILESCN(C=O)/C(=C\[N+](=O)[O-])N(C)Cc1cnc(Cl)s1
InChIInChI=1S/C9H11ClN4O3S/c1-12(4-7-3-11-9(10)18-7)8(5-14(16)17)13(2)6-15/h3,5-6H,4H2,1-2H3/b8-5-
InChIKeyFJWSKTBOGBXUKT-YVMONPNESA-N
XLogP1.39
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide?
The IUPAC name of N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide (CID 22081425) is N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide.
What is the SMILES notation for N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide?
The canonical SMILES for N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide is CN(C=O)/C(=C\[N+](=O)[O-])N(C)Cc1cnc(Cl)s1.
What is the InChIKey of N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide?
The InChIKey is FJWSKTBOGBXUKT-YVMONPNESA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c1-12(4-7-3-11-9(10)18-7)8(5-14(16)17)13(2)6-15/h3,5-6H,4H2,1-2H3/b8-5-.
What are the key properties of N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide?
N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide has a molecular weight of 290.73 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide is sourced from PubChem (CID 22081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).