(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate

C18H17N3O5S — CID 41479471

IUPAC(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H17N3O5S/c1-11-14(19-17(26-11)16-5-4-8-27-16)10-25-18(22)13-9-12(21(23)24)6-7-15(13)20(2)3/h4-9H,10H2,1-3H3
InChIKeyMDDSPUMGKLAYEX-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.04
Rot. Bonds6

About (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate

(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 41479471) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
PubChem CID41479471
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
SMILESCc1oc(-c2cccs2)nc1COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H17N3O5S/c1-11-14(19-17(26-11)16-5-4-8-27-16)10-25-18(22)13-9-12(21(23)24)6-7-15(13)20(2)3/h4-9H,10H2,1-3H3
InChIKeyMDDSPUMGKLAYEX-UHFFFAOYSA-N
XLogP4.04
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
CID 16797385
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 18145180
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3,4-difluorobenzoate
CID 24618782
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-acetamido-3-methylbenzoate
CID 24619139
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
2-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-nitroaniline
CID 78833748
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24619120
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-pent-2-enoate
CID 55517849
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941573

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate (CID 41479471) is (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate is Cc1oc(-c2cccs2)nc1COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is MDDSPUMGKLAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11-14(19-17(26-11)16-5-4-8-27-16)10-25-18(22)13-9-12(21(23)24)6-7-15(13)20(2)3/h4-9H,10H2,1-3H3.
What are the key properties of (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate?
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 387.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 41479471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).