methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

C18H11F2N3O5S — CID 42993225

IUPACmethyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F2N3O5S/c1-28-17(25)11-4-10(5-12(6-11)23(26)27)16(24)22-18-21-15(8-29-18)9-2-3-13(19)14(20)7-9/h2-8H,1H3,(H,21,22,24)
InChIKeyQNCVCJZWASLCGT-UHFFFAOYSA-N
MW419.37 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 42993225) has the molecular formula C18H11F2N3O5S and a molecular weight of 419.37 g/mol. Its IUPAC name is methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID42993225
Molecular FormulaC18H11F2N3O5S
Molecular Weight419.37 g/mol
Exact Mass419.04
IUPAC Namemethyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F2N3O5S/c1-28-17(25)11-4-10(5-12(6-11)23(26)27)16(24)22-18-21-15(8-29-18)9-2-3-13(19)14(20)7-9/h2-8H,1H3,(H,21,22,24)
InChIKeyQNCVCJZWASLCGT-UHFFFAOYSA-N
XLogP4.04
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.04
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

methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
CID 26176205
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 16820840
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-ethylsulfonylbenzamide
CID 16820846
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 42993225) is methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is QNCVCJZWASLCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O5S/c1-28-17(25)11-4-10(5-12(6-11)23(26)27)16(24)22-18-21-15(8-29-18)9-2-3-13(19)14(20)7-9/h2-8H,1H3,(H,21,22,24).
What are the key properties of methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 419.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 42993225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).