ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

C15H16N4O6S2 — CID 90528197

IUPACethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H16N4O6S2/c1-2-25-15(20)17-14-16-10-7-8-18(9-12(10)26-14)27(23,24)13-6-4-3-5-11(13)19(21)22/h3-6H,2,7-9H2,1H3,(H,16,17,20)
InChIKeyAEPHLDOTMLXKFR-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.37
Rot. Bonds5

About ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90528197) has the molecular formula C15H16N4O6S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
PubChem CID90528197
Molecular FormulaC15H16N4O6S2
Molecular Weight412.45 g/mol
Exact Mass412.05
IUPAC Nameethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H16N4O6S2/c1-2-25-15(20)17-14-16-10-7-8-18(9-12(10)26-14)27(23,24)13-6-4-3-5-11(13)19(21)22/h3-6H,2,7-9H2,1H3,(H,16,17,20)
InChIKeyAEPHLDOTMLXKFR-UHFFFAOYSA-N
XLogP2.37
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl N-[5-(2-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 71788122
methyl 2-[[2-(ethoxycarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]benzoate
CID 90528236
ethyl N-[5-(2,6-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528219
methyl 3-[[2-(ethoxycarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]thiophene-2-carboxylate
CID 71788127
ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527879
methyl N-[5-(5-chloro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529206
ethyl N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528028
1-cyclopentyl-3-[5-(2-ethoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529704
methyl N-[5-(2,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529220
methyl N-[5-(2-methoxy-5-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529195
N-[5-(3-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525406
ethyl N-[5-(naphthalene-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527889

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90528197) is ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is CCOC(=O)Nc1nc2c(s1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The InChIKey is AEPHLDOTMLXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S2/c1-2-25-15(20)17-14-16-10-7-8-18(9-12(10)26-14)27(23,24)13-6-4-3-5-11(13)19(21)22/h3-6H,2,7-9H2,1H3,(H,16,17,20).
What are the key properties of ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 412.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90528197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).