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

C17H18N4O5S — CID 90527879

IUPACethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)CN(C(=O)c1cccc([N+](=O)[O-])c1C)CC2
InChIInChI=1S/C17H18N4O5S/c1-3-26-17(23)19-16-18-12-7-8-20(9-14(12)27-16)15(22)11-5-4-6-13(10(11)2)21(24)25/h4-6H,3,7-9H2,1-2H3,(H,18,19,23)
InChIKeyKUENBKNXZHTAJY-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.13
Rot. Bonds4

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

ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90527879) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
PubChem CID90527879
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Nameethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(s1)CN(C(=O)c1cccc([N+](=O)[O-])c1C)CC2
InChIInChI=1S/C17H18N4O5S/c1-3-26-17(23)19-16-18-12-7-8-20(9-14(12)27-16)15(22)11-5-4-6-13(10(11)2)21(24)25/h4-6H,3,7-9H2,1-2H3,(H,18,19,23)
InChIKeyKUENBKNXZHTAJY-UHFFFAOYSA-N
XLogP3.13
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

ethyl N-[5-(2-ethoxybenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527850
ethyl N-[5-(2-ethylsulfanylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 71788102
ethyl N-[5-(2-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528197
ethyl N-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527862
methyl N-[5-(2-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528814
ethyl N-[5-(naphthalene-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527889
ethyl N-[5-(3,5-dimethylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527844
ethyl N-[5-(2-chloro-6-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527873
ethyl N-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527885
ethyl N-[5-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527787
ethyl N-[5-(5-oxopyrrolidine-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527771
ethyl N-[5-[(4-methylphenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528142

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90527879) is ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1cccc([N+](=O)[O-])c1C)CC2.
What is the InChIKey of ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
The InChIKey is KUENBKNXZHTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-3-26-17(23)19-16-18-12-7-8-20(9-14(12)27-16)15(22)11-5-4-6-13(10(11)2)21(24)25/h4-6H,3,7-9H2,1-2H3,(H,18,19,23).
What are the key properties of ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?
ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 390.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).