methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate

C18H19N3O5S — CID 166224289

IUPACmethyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCc3sc(C)nc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c1-10-20-16-11(4-3-5-15(16)27-10)9-19-17(22)12-6-13(18(23)26-2)8-14(7-12)21(24)25/h6-8,11H,3-5,9H2,1-2H3,(H,19,22)
InChIKeyLXKGODLDTRECEK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate

methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate (PubChem CID 166224289) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
PubChem CID166224289
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC2CCCc3sc(C)nc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c1-10-20-16-11(4-3-5-15(16)27-10)9-19-17(22)12-6-13(18(23)26-2)8-14(7-12)21(24)25/h6-8,11H,3-5,9H2,1-2H3,(H,19,22)
InChIKeyLXKGODLDTRECEK-UHFFFAOYSA-N
XLogP3.00
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.00
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'}

Analyze methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate with MolForge

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Related Compounds

methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897
6-ethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 166206052
methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
CID 166383650
3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
CID 129329879
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335887
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335768
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
methyl 3-nitro-5-[[(3S)-2-oxothiolan-3-yl]carbamoyl]benzoate
CID 759592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate (CID 166224289) is methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCC2CCCc3sc(C)nc32)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is LXKGODLDTRECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-10-20-16-11(4-3-5-15(16)27-10)9-19-17(22)12-6-13(18(23)26-2)8-14(7-12)21(24)25/h6-8,11H,3-5,9H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 389.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 166224289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).