methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

C18H15N3O5S — CID 7926912

IUPACmethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c1-9-4-10(2)15-14(5-9)27-18(19-15)20-16(22)11-6-12(17(23)26-3)8-13(7-11)21(24)25/h4-8H,1-3H3,(H,19,20,22)
InChIKeyRMKDZNXVFYMGBJ-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 7926912) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID7926912
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namemethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5S/c1-9-4-10(2)15-14(5-9)27-18(19-15)20-16(22)11-6-12(17(23)26-3)8-13(7-11)21(24)25/h4-8H,1-3H3,(H,19,20,22)
InChIKeyRMKDZNXVFYMGBJ-UHFFFAOYSA-N
XLogP3.86
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.86
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 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 24564496
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate (CID 7926912) is methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is RMKDZNXVFYMGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-9-4-10(2)15-14(5-9)27-18(19-15)20-16(22)11-6-12(17(23)26-3)8-13(7-11)21(24)25/h4-8H,1-3H3,(H,19,20,22).
What are the key properties of methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 385.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 7926912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).