methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate

C8H9ClN4O4S2 — CID 57059830

IUPACmethyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)N=C(SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O4S2/c1-17-8(14)11-7(18-2)12(13(15)16)4-5-3-10-6(9)19-5/h3H,4H2,1-2H3
InChIKeyGGEOVLRHBRRGNA-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.28
Rot. Bonds3

About methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate

methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate (PubChem CID 57059830) has the molecular formula C8H9ClN4O4S2 and a molecular weight of 324.77 g/mol. Its IUPAC name is methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
PubChem CID57059830
Molecular FormulaC8H9ClN4O4S2
Molecular Weight324.77 g/mol
Exact Mass323.98
IUPAC Namemethyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)N=C(SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O4S2/c1-17-8(14)11-7(18-2)12(13(15)16)4-5-3-10-6(9)19-5/h3H,4H2,1-2H3
InChIKeyGGEOVLRHBRRGNA-UHFFFAOYSA-N
XLogP2.28
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-nitro-N'-pentanoylcarbamimidothioate
CID 57061947
methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
CID 19786878
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
CID 70204869
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine
CID 176518213
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
CID 137222702
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CID 135540769
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
CID 174271105
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine
CID 54156552
N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
CID 22081425
(E)-1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N'-methyl-2-nitroethene-1,1-diamine
CID 141309830

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate (CID 57059830) is methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate is COC(=O)N=C(SC)N(Cc1cnc(Cl)s1)[N+](=O)[O-].
What is the InChIKey of methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The InChIKey is GGEOVLRHBRRGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O4S2/c1-17-8(14)11-7(18-2)12(13(15)16)4-5-3-10-6(9)19-5/h3H,4H2,1-2H3.
What are the key properties of methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate has a molecular weight of 324.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 57059830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).