(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane

C11H15ClN4O3S — CID 148723683

IUPAC(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane
SMILESCC/C(=C1/N(C)COCN1Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3S/c1-3-9(16(17)18)10-14(2)6-19-7-15(10)5-8-4-13-11(12)20-8/h4H,3,5-7H2,1-2H3/b10-9+
InChIKeyNZOXKSVPTMRCMH-MDZDMXLPSA-N
MW318.79 g/mol
LogP2.33
Rot. Bonds4

About (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane

(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane (PubChem CID 148723683) has the molecular formula C11H15ClN4O3S and a molecular weight of 318.79 g/mol. Its IUPAC name is (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane.

Molecular Properties

Compound Name(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane
PubChem CID148723683
Molecular FormulaC11H15ClN4O3S
Molecular Weight318.79 g/mol
Exact Mass318.06
IUPAC Name(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane
SMILESCC/C(=C1/N(C)COCN1Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3S/c1-3-9(16(17)18)10-14(2)6-19-7-15(10)5-8-4-13-11(12)20-8/h4H,3,5-7H2,1-2H3/b10-9+
InChIKeyNZOXKSVPTMRCMH-MDZDMXLPSA-N
XLogP2.33
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349
(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 20643182
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethyl-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 23391936
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
CID 88935776
N-[5-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1,3-oxazinan-4-ylidene]nitramide
CID 72613182
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778494
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
CID 22946078
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
2-chloro-5-[[6-(2-methylbutan-2-yl)-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-1-yl]methyl]-1,3-thiazole
CID 14014173
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
CID 56963350

Frequently Asked Questions

What is the IUPAC name of (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane?
The IUPAC name of (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane (CID 148723683) is (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane.
What is the SMILES notation for (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane?
The canonical SMILES for (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane is CC/C(=C1/N(C)COCN1Cc1cnc(Cl)s1)[N+](=O)[O-].
What is the InChIKey of (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane?
The InChIKey is NZOXKSVPTMRCMH-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H15ClN4O3S/c1-3-9(16(17)18)10-14(2)6-19-7-15(10)5-8-4-13-11(12)20-8/h4H,3,5-7H2,1-2H3/b10-9+.
What are the key properties of (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane?
(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane has a molecular weight of 318.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-(1-nitropropylidene)-1,3,5-oxadiazinane is sourced from PubChem (CID 148723683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).