methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate

C15H14N4O5S — CID 166194824

IUPACmethyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3c(s2)CNCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5S/c1-24-14(21)9-4-8(5-10(6-9)19(22)23)13(20)18-15-17-11-2-3-16-7-12(11)25-15/h4-6,16H,2-3,7H2,1H3,(H,17,18,20)
InChIKeyQDIHQUWMNJUDRQ-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate

methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate (PubChem CID 166194824) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
PubChem CID166194824
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Namemethyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3c(s2)CNCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5S/c1-24-14(21)9-4-8(5-10(6-9)19(22)23)13(20)18-15-17-11-2-3-16-7-12(11)25-15/h4-6,16H,2-3,7H2,1H3,(H,17,18,20)
InChIKeyQDIHQUWMNJUDRQ-UHFFFAOYSA-N
XLogP1.74
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}

Analyze methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate with MolForge

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Related Compounds

4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
CID 43593354
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
3-bromo-4-methoxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 61033825
N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
CID 167784663
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrimidine-5-carboxamide
CID 102922199
3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide
CID 166198443
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
2-methoxy-5-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 62505797
methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 2180796

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate (CID 166194824) is methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)Nc2nc3c(s2)CNCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate?
The InChIKey is QDIHQUWMNJUDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-24-14(21)9-4-8(5-10(6-9)19(22)23)13(20)18-15-17-11-2-3-16-7-12(11)25-15/h4-6,16H,2-3,7H2,1H3,(H,17,18,20).
What are the key properties of methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate?
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate has a molecular weight of 362.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 166194824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).