N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide

C13H14ClN3O4S — CID 138376703

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES[H]/N=C1/NC(=O)CC(C(=O)Nc2cc(OC)c(Cl)cc2OC)S1
InChIInChI=1S/C13H14ClN3O4S/c1-20-8-4-7(9(21-2)3-6(8)14)16-12(19)10-5-11(18)17-13(15)22-10/h3-4,10H,5H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyKEHCTSRWUSOSHI-UHFFFAOYSA-N
MW343.79 g/mol
LogP1.85
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 138376703) has the molecular formula C13H14ClN3O4S and a molecular weight of 343.79 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID138376703
Molecular FormulaC13H14ClN3O4S
Molecular Weight343.79 g/mol
Exact Mass343.04
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILES[H]/N=C1/NC(=O)CC(C(=O)Nc2cc(OC)c(Cl)cc2OC)S1
InChIInChI=1S/C13H14ClN3O4S/c1-20-8-4-7(9(21-2)3-6(8)14)16-12(19)10-5-11(18)17-13(15)22-10/h3-4,10H,5H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyKEHCTSRWUSOSHI-UHFFFAOYSA-N
XLogP1.85
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457
N-(2-chloro-4,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78982206
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78982076
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
trans-(1R,2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210573
trans-(1S,2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210572
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966
N-(3-chloro-4-methoxyphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 137318984
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
CID 19177485

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 138376703) is N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide is [H]/N=C1/NC(=O)CC(C(=O)Nc2cc(OC)c(Cl)cc2OC)S1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is KEHCTSRWUSOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4S/c1-20-8-4-7(9(21-2)3-6(8)14)16-12(19)10-5-11(18)17-13(15)22-10/h3-4,10H,5H2,1-2H3,(H,16,19)(H2,15,17,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 343.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 138376703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).