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

C13H11ClN4O4S2 — CID 57024757

IUPACphenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
SMILESCSC(=NC(=O)Oc1ccccc1)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O4S2/c1-23-12(16-13(19)22-9-5-3-2-4-6-9)17(18(20)21)8-10-7-15-11(14)24-10/h2-7H,8H2,1H3
InChIKeyIIOOKFADHFIXHC-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.71
Rot. Bonds4

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

phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate (PubChem CID 57024757) has the molecular formula C13H11ClN4O4S2 and a molecular weight of 386.84 g/mol. Its IUPAC name is phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namephenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
PubChem CID57024757
Molecular FormulaC13H11ClN4O4S2
Molecular Weight386.84 g/mol
Exact Mass385.99
IUPAC Namephenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
SMILESCSC(=NC(=O)Oc1ccccc1)N(Cc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O4S2/c1-23-12(16-13(19)22-9-5-3-2-4-6-9)17(18(20)21)8-10-7-15-11(14)24-10/h2-7H,8H2,1H3
InChIKeyIIOOKFADHFIXHC-UHFFFAOYSA-N
XLogP3.71
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate (CID 57024757) is phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate is CSC(=NC(=O)Oc1ccccc1)N(Cc1cnc(Cl)s1)[N+](=O)[O-].
What is the InChIKey of phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
The InChIKey is IIOOKFADHFIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O4S2/c1-23-12(16-13(19)22-9-5-3-2-4-6-9)17(18(20)21)8-10-7-15-11(14)24-10/h2-7H,8H2,1H3.
What are the key properties of phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate?
phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate has a molecular weight of 386.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 57024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).